9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-3-(quinolin-4-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 333764
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3c(ncc1)cccc3)CC2)OC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc(cc1)OC)CCN(CC2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C29H30N4O4/c1-36-22-9-7-20(8-10-22)18-31-29(35)28-25-12-14-32(15-16-33(25)27(34)17-26(28)37-2)19-21-11-13-30-24-6-4-3-5-23(21)24/h3-11,13,17H,12,14-16,18-19H2,1-2H3,(H,31,35)
• InChIKey: YWPDWDLJPPEPQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-3-(quinolin-4-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-3-(quinolin-4-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-(4-methoxybenzyl)-7-oxo-3-(4-quinolinylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 15.041979
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2916294
• LogD (pH = 7.4): 1.4452041
• Log P: 2.007413
• 摩尔折射率: 143.8993 cm^3
• 极化性: 55.688015 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.7
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5