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

• ChemBase编号: 840763
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: c1([nH]c2c(c1C)cccc2)CN(C(=O)Cc1ncccc1)C
• Canonical SMILES: O=C(N(Cc1[nH]c2c(c1C)cccc2)C)Cc1ccccn1
• InChI: InChI=1S/C18H19N3O/c1-13-15-8-3-4-9-16(15)20-17(13)12-21(2)18(22)11-14-7-5-6-10-19-14/h3-10,20H,11-12H2,1-2H3
• InChIKey: YPIUNZWALXXTPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.756508
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6490037
• LogD (pH = 7.4): 2.6758847
• Log P: 2.6762393
• 摩尔折射率: 87.0701 cm^3
• 极化性: 34.597534 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: 1.66
• LOG S: -1.46
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4