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

• ChemBase编号: 502588
• 分子式: C23H27N5O4
• 平均质量: 437.49158
• 单一同位素质量: 437.20630437
• SMILES: c12c(c(cc(=O)n1CCN(Cc1ncc[nH]1)CC2)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C23H27N5O4/c1-31-18-6-4-3-5-16(18)14-26-23(30)22-17-7-10-27(15-20-24-8-9-25-20)11-12-28(17)21(29)13-19(22)32-2/h3-6,8-9,13H,7,10-12,14-15H2,1-2H3,(H,24,25)(H,26,30)
• InChIKey: LIFKJCRUGAXNMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.616041
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9204631
• LogD (pH = 7.4): -0.22782542
• Log P: -0.19554542
• 摩尔折射率: 122.2598 cm^3
• 极化性: 45.908146 Å^3
• 极化表面积: 99.79 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: 2
• Log P: 1.03
• LOG S: -3.33
• 极化表面积: 101.48 Å^2
• 可自由旋转的化学键: 5