N-methyl-2-(2-methyl-1H-indol-3-yl)-N-[1-(pyridin-4-yl)ethyl]acetamide

• ChemBase编号: 514984
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N(C(c1ccncc1)C)C
• Canonical SMILES: O=C(N(C(c1ccncc1)C)C)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C19H21N3O/c1-13-17(16-6-4-5-7-18(16)21-13)12-19(23)22(3)14(2)15-8-10-20-11-9-15/h4-11,14,21H,12H2,1-3H3
• InChIKey: MCWLOBUSRVGPDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-methyl-1H-indol-3-yl)-N-[1-(pyridin-4-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-(2-methyl-1H-indol-3-yl)-N-[1-(pyridin-4-yl)ethyl]acetamide
• 别名: N-methyl-2-(2-methyl-1H-indol-3-yl)-N-(1-pyridin-4-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.262468
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3648818
• LogD (pH = 7.4): 2.4715068
• Log P: 2.4731026
• 摩尔折射率: 92.0919 cm^3
• 极化性: 36.4401 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.01
• LOG S: -1.86
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4