N-{[6-(5-methyl-1H-indol-3-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 546773
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: c1(c2c([nH]c1)ccc(c2)C)c1ncc(CNC(=O)C)cc1
• Canonical SMILES: CC(=O)NCc1ccc(nc1)c1c[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C17H17N3O/c1-11-3-5-16-14(7-11)15(10-20-16)17-6-4-13(9-19-17)8-18-12(2)21/h3-7,9-10,20H,8H2,1-2H3,(H,18,21)
• InChIKey: YPJGRILNIOUUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(5-methyl-1H-indol-3-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[6-(5-methyl-1H-indol-3-yl)pyridin-3-yl]methyl}acetamide
• 别名: N-{[6-(5-methyl-1H-indol-3-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.004539
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3385284
• LogD (pH = 7.4): 2.3453596
• Log P: 2.3454475
• 摩尔折射率: 82.7102 cm^3
• 极化性: 34.17063 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.55
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3