3,5-dimethyl-N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 850050
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NCc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C18H19N3O3/c1-10-4-6-14-13(8-10)11(2)16(21-14)18(23)20-9-12-5-7-15(24-12)17(22)19-3/h4-8,21H,9H2,1-3H3,(H,19,22)(H,20,23)
• InChIKey: WOPUDXKFFGCIIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-1H-indole-2-carboxamide
• 别名: 3,5-dimethyl-N-({5-[(methylamino)carbonyl]-2-furyl}methyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.49039
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.8722053
• LogD (pH = 7.4): 1.872205
• Log P: 1.8722053
• 摩尔折射率: 91.9356 cm^3
• 极化性: 34.875504 Å^3
• 极化表面积: 87.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.97
• LOG S: -3.25
• 极化表面积: 87.13 Å^2
• 可自由旋转的化学键: 4