9-methoxy-N-methyl-3-{[4-(methylsulfanyl)phenyl]methyl}-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 569196
• Molecular Formular: C24H28N4O3S2
• Molecular Mass: 484.63412
• Monoisotopic Mass: 484.16028278
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(SC)cc1)C(=O)N(Cc1nccs1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nccs1)C)CCN(CC2)Cc1ccc(cc1)SC
• InChI: InChI=1S/C24H28N4O3S2/c1-26(16-21-25-9-13-33-21)24(30)23-19-8-10-27(15-17-4-6-18(32-3)7-5-17)11-12-28(19)22(29)14-20(23)31-2/h4-7,9,13-14H,8,10-12,15-16H2,1-3H3
• InChIKey: UXBAHXBKVBZFIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-N-methyl-3-{[4-(methylsulfanyl)phenyl]methyl}-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 9-methoxy-N-methyl-3-{[4-(methylsulfanyl)phenyl]methyl}-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 9-methoxy-N-methyl-3-[4-(methylthio)benzyl]-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.02020039
• LogD (pH = 7.4): 1.4128491
• Log P: 1.5912819
• Molar Refractivity: 135.7058 cm^3
• Polarizability: 51.070564 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.11
• LOG S: -3.09
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5