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

• ChemBase编号: 565385
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ncccc1)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)Cc1ccccn1
• InChI: InChI=1S/C25H28N4O4/c1-32-21-9-4-3-7-18(21)16-27-25(31)24-20-10-12-28(17-19-8-5-6-11-26-19)13-14-29(20)23(30)15-22(24)33-2/h3-9,11,15H,10,12-14,16-17H2,1-2H3,(H,27,31)
• InChIKey: CEQKGFFKLZCJLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.838251
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.071086206
• LogD (pH = 7.4): 0.6865077
• Log P: 0.7135576
• 摩尔折射率: 127.2989 cm^3
• 极化性: 48.177254 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: 1.7
• LOG S: -3.69
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5