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

• ChemBase编号: 553765
• 分子式: C26H32N4O5
• 平均质量: 480.55608
• 单一同位素质量: 480.23727014
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CC1NC(=O)c3c1cccc3)CC2)OC)C(=O)NCCC(C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(CC2)C(=O)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C26H32N4O5/c1-16(2)8-10-27-26(34)24-20-9-11-29(12-13-30(20)23(32)15-21(24)35-3)22(31)14-19-17-6-4-5-7-18(17)25(33)28-19/h4-7,15-16,19H,8-14H2,1-3H3,(H,27,34)(H,28,33)
• InChIKey: DLROIWXEBGZYGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2066555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19319254
• LogD (pH = 7.4): 0.19319387
• Log P: 0.19319394
• 摩尔折射率: 133.3812 cm^3
• 极化性: 49.83984 Å^3
• 极化表面积: 108.05 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: 5
• 质子供体: 2
• Log P: 1.64
• LOG S: -5.28
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 5