9-methoxy-3-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-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: 456798
• Molecular Formular: C26H32N4O4S
• Molecular Mass: 496.62168
• Monoisotopic Mass: 496.21442652
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(c(c(cc1)OC)C)C)CC2)C(=O)N(Cc1nccs1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nccs1)C)CCN(CC2)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C26H32N4O4S/c1-17-18(2)21(33-4)7-6-19(17)15-29-10-8-20-25(22(34-5)14-24(31)30(20)12-11-29)26(32)28(3)16-23-27-9-13-35-23/h6-7,9,13-14H,8,10-12,15-16H2,1-5H3
• InChIKey: AQAMUCWXLFFECS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-3-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-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-3-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-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-3-(4-methoxy-2,3-dimethylbenzyl)-N-methyl-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: 6
• H Donor: 0
• LogD (pH = 5.5): -0.27561143
• LogD (pH = 7.4): 1.4063019
• Log P: 1.8322363
• Molar Refractivity: 139.4925 cm^3
• Polarizability: 52.24316 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.37
• LOG S: -3.15
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 5