5084-12-8
DI-T-PENTYLPHENOXYBUTYL-1-HYDROXY-(PHENYL-TETRAZOLYLTHIO)-NAPHTH-CARBOXAMIDE
NameDI-T-PENTYLPHENOXYBUTYL-1-HYDROXY-(PHENYL-TETRAZOLYLTHIO)-NAPHTH-CARBOXAMIDE
1Identification
【Name】
DI-T-PENTYLPHENOXYBUTYL-1-HYDROXY-(PHENYL-TETRAZOLYLTHIO)-NAPHTH-CARBOXAMIDE
【CAS】
【MDL】
MFCD00134356
【English Synonyms】
【Formula】
C38 H45 N5 O3 S
【MolWeight】
651.872
【Inchi】
InChI=1S/C38H45N5O3S/c1-7-37(3,4)26-20-21-32(31(24-26)38(5,6)8-2)46-23-15-14-22-39-35(45)30-25-33(28-18-12-13-19-29(28)34(30)44)47-36-40-41-42-43(36)27-16-10-9-11-17-27/h9-13,16-21,24-25,44H,7-8,14-15,22-23H2,1-6H3,(H,39,45)
【InChIKey】
InChIKey=CFRUNFQXALDGBM-UHFFFAOYSA-N
【SMILES】
CCC(C)(C)c1ccc(c(c1)C(C)(C)CC)OCCCCNC(=O)c2cc(c3ccccc3c2O)Sc4nnnn4c5ccccc5
【MOL File】
DI-T-PENTYLPHENOXYBU….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:8
XLogP3:10.0
Bulk/Fine:FB
3Material Safety Data Sheet(MSDS)
4CML File
DI-T-PENTYLPHENOXYBUTYL-1-HYDROXY-(PHENYL-TETRAZOLYLTHIO)-NAPHTH-CARBOXAMIDE.cml