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

• ChemBase编号: 523651
• 分子式: C27H28N4O5
• 平均质量: 488.53502
• 单一同位素质量: 488.20597002
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCc1c[nH]c3c1cccc3)CC2)OC)C(=O)NCc1occc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(CC2)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H28N4O5/c1-35-23-15-25(33)31-13-12-30(24(32)9-8-18-16-28-21-7-3-2-6-20(18)21)11-10-22(31)26(23)27(34)29-17-19-5-4-14-36-19/h2-7,14-16,28H,8-13,17H2,1H3,(H,29,34)
• InChIKey: HYGZKSRURQAXBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-[3-(1H-indol-3-yl)propanoyl]-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-[3-(1H-indol-3-yl)propanoyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-(2-furylmethyl)-3-[3-(1H-indol-3-yl)propanoyl]-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: 13.374581
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9477669
• LogD (pH = 7.4): 0.9477673
• Log P: 0.94776773
• 摩尔折射率: 135.9737 cm^3
• 极化性: 51.992126 Å^3
• 极化表面积: 107.88 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: 1.6
• LOG S: -5.34
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 6