2-(1H-indol-3-yl)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]acetamide

• ChemBase编号: 608597
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)Cc1c[nH]c2c1cccc2)C)C
• InChI: InChI=1S/C20H23N3O/c1-14-8-9-21-17(10-14)11-15(2)23(3)20(24)12-16-13-22-19-7-5-4-6-18(16)19/h4-10,13,15,22H,11-12H2,1-3H3
• InChIKey: OOMOAZWULHAAKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.057808
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9081857
• LogD (pH = 7.4): 3.102249
• Log P: 3.1054473
• 摩尔折射率: 96.1606 cm^3
• 极化性: 38.29078 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.26
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5