N-[2-hydroxy-2-(pyridin-2-yl)ethyl]-3,4,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 736275
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)NCC(c1ncccc1)O
• Canonical SMILES: OC(c1ccccn1)CNC(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C19H21N3O2/c1-11-7-8-12(2)17-16(11)13(3)18(22-17)19(24)21-10-15(23)14-6-4-5-9-20-14/h4-9,15,22-23H,10H2,1-3H3,(H,21,24)
• InChIKey: MWQSBVSZPWKCGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(pyridin-2-yl)ethyl]-3,4,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(pyridin-2-yl)ethyl]-3,4,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-[2-hydroxy-2-(2-pyridinyl)ethyl]-3,4,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.352479
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.670301
• LogD (pH = 7.4): 2.716097
• Log P: 2.7167163
• 摩尔折射率: 94.0918 cm^3
• 极化性: 36.6617 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: 2.87
• LOG S: -2.71
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4