3-(1H-indole-6-carbonyl)-9-methoxy-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 723105
• 分子式: C26H26N4O4S
• 平均质量: 490.57404
• 单一同位素质量: 490.16747633
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1cc3[nH]ccc3cc1)CC2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1ccsc1)C)CCN(CC2)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C26H26N4O4S/c1-28(15-17-7-12-35-16-17)26(33)24-21-6-9-29(10-11-30(21)23(31)14-22(24)34-2)25(32)19-4-3-18-5-8-27-20(18)13-19/h3-5,7-8,12-14,16,27H,6,9-11,15H2,1-2H3
• InChIKey: SIBORXWMBLCWSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indole-6-carbonyl)-9-methoxy-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(1H-indole-6-carbonyl)-9-methoxy-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(1H-indol-6-ylcarbonyl)-9-methoxy-N-methyl-7-oxo-N-(3-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: 15.055863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4669034
• LogD (pH = 7.4): 1.4669051
• Log P: 1.4669051
• 摩尔折射率: 136.9329 cm^3
• 极化性: 51.726402 Å^3
• 极化表面积: 85.95 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: 1
• Log P: 1.91
• LOG S: -5.71
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 4