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

• ChemBase编号: 358918
• 分子式: C25H24N4O5
• 平均质量: 460.48186
• 单一同位素质量: 460.17466989
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc3[nH]ccc3cc1)CC2)OC)C(=O)NCc1occc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(CC2)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C25H24N4O5/c1-33-21-14-22(30)29-11-10-28(25(32)17-5-4-16-6-8-26-19(16)13-17)9-7-20(29)23(21)24(31)27-15-18-3-2-12-34-18/h2-6,8,12-14,26H,7,9-11,15H2,1H3,(H,27,31)
• InChIKey: TXHRCZMVEPABEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-(1H-indole-6-carbonyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-(1H-indole-6-carbonyl)-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-(2-furylmethyl)-3-(1H-indol-6-ylcarbonyl)-9-methoxy-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: 13.291835
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5230329
• LogD (pH = 7.4): 0.5230332
• Log P: 0.52303374
• 摩尔折射率: 127.3213 cm^3
• 极化性: 48.106384 Å^3
• 极化表面积: 107.88 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: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -5.26
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 4