872728-84-2
BETA-ALANINE, N-[[2-[[[4-(2,5-DIHYDRO-5-OXO-1,2,4-OXADIAZOL-3-YL)PHENYL]AMINO]METHYL]-1-METHYL-1H-BENZIMIDAZOL-5-YL]CARBONYL]-N-2-PYRIDINYL-, ETHYL ESTER
Name
BETA-ALANINE, N-[[2-[[[4-(2,5-DIHYDRO-5-OXO-1,2,4-OXADIAZOL-3-YL)PHENYL]AMINO]METHYL]-1-METHYL-1H-BENZIMIDAZOL-5-YL]CARBONYL]-N-2-PYRIDINYL-, ETHYL ESTER
Formula
C28 H29 N7 O4
MolWeight
527.582
1Identification
【Name】
BETA-ALANINE, N-[[2-[[[4-(2,5-DIHYDRO-5-OXO-1,2,4-OXADIAZOL-3-YL)PHENYL]AMINO]METHYL]-1-METHYL-1H-BENZIMIDAZOL-5-YL]CARBONYL]-N-2-PYRIDINYL-, ETHYL ESTER
【CAS】
【MDL】
MFCD16294326
【English Synonyms】
【Formula】
C28 H29 N7 O4
【MolWeight】
527.582
【Inchi】
InChI=1S/C28H29N7O4/c1-3-38-26(36)13-15-35(24-6-4-5-14-29-24)28(37)20-9-12-23-22(16-20)32-25(34(23)2)17-30-21-10-7-19(8-11-21)27-31-18-39-33-27/h4-12,14,16,30H,3,13,15,17-18H2,1-2H3,(H,31,33)
【InChIKey】
InChIKey=WIFMKXCRBAPPFK-UHFFFAOYSA-N
【SMILES】
CCOC(=O)CCN(c1ccccn1)C(=O)c2ccc3c(c2)nc(n3C)CNc4ccc(cc4)C5=NCON5
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:11
XLogP3:3.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
BETA-ALANINE, N-[[2-[[[4-(2,5-DIHYDRO-5-OXO-1,2,4-OXADIAZOL-3-YL)PHENYL]AMINO]METHYL]-1-METHYL-1H-BENZIMIDAZOL-5-YL]CARBONYL]-N-2-PYRIDINYL-, ETHYL ESTER.cml
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