5-methoxy-3-methyl-N-[2-(pyridin-2-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 718772
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)NCCc1ncccc1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C18H19N3O2/c1-12-15-11-14(23-2)6-7-16(15)21-17(12)18(22)20-10-8-13-5-3-4-9-19-13/h3-7,9,11,21H,8,10H2,1-2H3,(H,20,22)
• InChIKey: CXTJVNZZLSPAND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-methyl-N-[2-(pyridin-2-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-3-methyl-N-[2-(pyridin-2-yl)ethyl]-1H-indole-2-carboxamide
• 别名: 5-methoxy-3-methyl-N-(2-pyridin-2-ylethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.832111
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.203364
• LogD (pH = 7.4): 2.2467759
• Log P: 2.2473607
• 摩尔折射率: 89.1344 cm^3
• 极化性: 35.0354 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -2.06
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5