9-methoxy-N-[(2-methoxyphenyl)methyl]-3-[(6-methylpyridin-2-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 548752
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1nc(ccc1)C)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)Cc1cccc(n1)C
• InChI: InChI=1S/C26H30N4O4/c1-18-7-6-9-20(28-18)17-29-12-11-21-25(23(34-3)15-24(31)30(21)14-13-29)26(32)27-16-19-8-4-5-10-22(19)33-2/h4-10,15H,11-14,16-17H2,1-3H3,(H,27,32)
• InChIKey: NKEVPURSAWKIOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(2-methoxyphenyl)methyl]-3-[(6-methylpyridin-2-yl)methyl]-7-oxo-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]-3-[(6-methylpyridin-2-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-(2-methoxybenzyl)-3-[(6-methyl-2-pyridinyl)methyl]-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: 14.851923
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.053092834
• LogD (pH = 7.4): 0.80860436
• Log P: 0.8449278
• 摩尔折射率: 131.8904 cm^3
• 极化性: 49.941177 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: 2.2
• LOG S: -4.21
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5