N-[2-hydroxy-2-(pyridin-2-yl)ethyl]-3,5,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 535984
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCC(c1ncccc1)O
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)NCC(c1ccccn1)O
• InChI: InChI=1S/C19H21N3O2/c1-11-8-12(2)17-14(9-11)13(3)18(22-17)19(24)21-10-16(23)15-6-4-5-7-20-15/h4-9,16,22-23H,10H2,1-3H3,(H,21,24)
• InChIKey: LLXYKONXBLETOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(pyridin-2-yl)ethyl]-3,5,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(pyridin-2-yl)ethyl]-3,5,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-[2-hydroxy-2-(2-pyridinyl)ethyl]-3,5,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.33069
• 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: 36.66133 Å^3
• 极化表面积: 78.01 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 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