3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 413900
• 分子式: C23H26N4O4S
• 平均质量: 454.54194
• 单一同位素质量: 454.16747633
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(cc([nH]1)C)C)CC2)OC)C(=O)NCc1sccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccs1)CCN(CC2)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C23H26N4O4S/c1-14-11-15(2)25-21(14)23(30)26-7-6-17-20(22(29)24-13-16-5-4-10-32-16)18(31-3)12-19(28)27(17)9-8-26/h4-5,10-12,25H,6-9,13H2,1-3H3,(H,24,29)
• InChIKey: LISJDAVHPNLQFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-9-methoxy-7-oxo-N-(2-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.581598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9897735
• LogD (pH = 7.4): 0.98977435
• Log P: 0.9897744
• 摩尔折射率: 125.561 cm^3
• 极化性: 45.979748 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -6.2
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 4