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

• ChemBase编号: 727489
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCC(c1cnccc1)O
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCC(c1cccnc1)O
• InChI: InChI=1S/C20H23N3O2/c1-12-6-7-13(2)20-19(12)16(14(3)23-20)9-18(25)22-11-17(24)15-5-4-8-21-10-15/h4-8,10,17,23-24H,9,11H2,1-3H3,(H,22,25)
• InChIKey: WWGYQUQULHEQPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.842191
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1729422
• LogD (pH = 7.4): 2.2285893
• Log P: 2.2293594
• 摩尔折射率: 98.8213 cm^3
• 极化性: 38.713383 Å^3
• 极化表面积: 78.01 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: 3
• Log P: 1.82
• LOG S: -4.43
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5