1-methyl-N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-1H-indole-6-carboxamide

• ChemBase编号: 713321
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c1(oc(cc1)CNC(=O)c1cc2n(ccc2cc1)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C17H17N3O3/c1-18-17(22)15-6-5-13(23-15)10-19-16(21)12-4-3-11-7-8-20(2)14(11)9-12/h3-9H,10H2,1-2H3,(H,18,22)(H,19,21)
• InChIKey: SMTNDZXNZNKXKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-1H-indole-6-carboxamide
• IUPAC传统名: 1-methyl-N-{[5-(methylcarbamoyl)furan-2-yl]methyl}indole-6-carboxamide
• 别名: 1-methyl-N-({5-[(methylamino)carbonyl]-2-furyl}methyl)-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.753944
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1490374
• LogD (pH = 7.4): 1.1490374
• Log P: 1.1490375
• 摩尔折射率: 86.8724 cm^3
• 极化性: 33.105423 Å^3
• 极化表面积: 76.27 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: 2
• Log P: 1.17
• LOG S: -2.47
• 极化表面积: 76.27 Å^2
• 可自由旋转的化学键: 4