5-methoxy-1-methyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 588372
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCc1ccncc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCc1ccncc1
• InChI: InChI=1S/C17H17N3O2/c1-20-15-4-3-14(22-2)9-13(15)10-16(20)17(21)19-11-12-5-7-18-8-6-12/h3-10H,11H2,1-2H3,(H,19,21)
• InChIKey: HWUIBEDITYIDLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-(pyridin-4-ylmethyl)indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-(4-pyridinylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.92304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5294468
• LogD (pH = 7.4): 1.6375098
• Log P: 1.6391308
• 摩尔折射率: 84.8127 cm^3
• 极化性: 33.18488 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 1.32
• LOG S: -1.18
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4