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

• ChemBase编号: 353398
• 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(nccc3)ccc1)CC2)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C29H30N4O4/c1-36-25-11-4-3-7-20(25)18-31-29(35)28-24-12-14-32(15-16-33(24)27(34)17-26(28)37-2)19-21-8-5-10-23-22(21)9-6-13-30-23/h3-11,13,17H,12,14-16,18-19H2,1-2H3,(H,31,35)
• InChIKey: XXJPBJIRDTWCHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-3-(quinolin-5-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-3-(quinolin-5-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-(2-methoxybenzyl)-7-oxo-3-(5-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: 15.092781
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.35297015
• LogD (pH = 7.4): 1.3960139
• Log P: 2.007413
• 摩尔折射率: 143.8993 cm^3
• 极化性: 55.68824 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: -4.85
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5