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

• ChemBase编号: 448316
• 分子式: C26H26N4O6
• 平均质量: 490.50784
• 单一同位素质量: 490.18523457
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1cnccc1)CC2)OC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(CC2)C(=O)Cc1cccnc1
• InChI: InChI=1S/C26H26N4O6/c1-34-22-13-24(32)30-10-9-29(23(31)12-17-3-2-7-27-14-17)8-6-19(30)25(22)26(33)28-15-18-4-5-20-21(11-18)36-16-35-20/h2-5,7,11,13-14H,6,8-10,12,15-16H2,1H3,(H,28,33)
• InChIKey: UPMURVUTGIMOES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-9-methoxy-7-oxo-3-[2-(pyridin-3-yl)acetyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-9-methoxy-7-oxo-3-[2-(pyridin-3-yl)acetyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-7-oxo-3-(3-pyridinylacetyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): -0.2513954
• Log P: -0.2502485
• 摩尔折射率: 131.5053 cm^3
• 极化性: 49.704407 Å^3
• 极化表面积: 110.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.595706
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.33128324

Provided by Chembridge

• Log P: 1.82
• LOG S: -3.83
• 极化表面积: 111.99 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1