515130-47-9
1,2,7-THIADIAZEPINE-2(3H)-ACETIC ACID, 6,7-DIHYDRO-ALPHA-[[4-(PHENYLMETHOXY)PHENYL]METHYL]-, METHYL ESTER, 1,1-DIOXIDE, (ALPHAS)
Name1,2,7-THIADIAZEPINE-2(3H)-ACETIC ACID, 6,7-DIHYDRO-ALPHA-[[4-(PHENYLMETHOXY)PHENYL]METHYL]-, METHYL ESTER, 1,1-DIOXIDE, (ALPHAS)
1Identification
【Name】
1,2,7-THIADIAZEPINE-2(3H)-ACETIC ACID, 6,7-DIHYDRO-ALPHA-[[4-(PHENYLMETHOXY)PHENYL]METHYL]-, METHYL ESTER, 1,1-DIOXIDE, (ALPHAS)
【CAS】
【MDL】
MFCD08460324
【English Synonyms】
【Formula】
C21 H24 N2 O5 S
【MolWeight】
416.496
【Inchi】
InChI=1S/C21H24N2O5S/c1-27-21(24)20(23-14-6-5-13-22-29(23,25)26)15-17-9-11-19(12-10-17)28-16-18-7-3-2-4-8-18/h2-12,20,22H,13-16H2,1H3/t20-/m0/s1
【InChIKey】
InChIKey=MNEBQVOUOHFVNS-FQEVSTJZSA-N
【SMILES】
COC(=O)[C@H](Cc1ccc(cc1)OCc2ccccc2)N3CC=CCNS3(=O)=O
【MOL File】
1,2,7-THIADIAZEPINE-….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:7
XLogP3:3.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
1,2,7-THIADIAZEPINE-2(3H)-ACETIC ACID, 6,7-DIHYDRO-ALPHA-[[4-(PHENYLMETHOXY)PHENYL]METHYL]-, METHYL ESTER, 1,1-DIOXIDE, (ALPHAS).cml