N,3-diethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 662917
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N(CC(c1cc(O)ccc1)O)CC
• Canonical SMILES: CCN(C(=O)c1[nH]c2c(c1CC)cccc2)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C21H24N2O3/c1-3-16-17-10-5-6-11-18(17)22-20(16)21(26)23(4-2)13-19(25)14-8-7-9-15(24)12-14/h5-12,19,22,24-25H,3-4,13H2,1-2H3
• InChIKey: LJJKOVFTDCTEGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-diethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: N,3-diethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1H-indole-2-carboxamide
• 别名: N,3-diethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.361559
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3953128
• LogD (pH = 7.4): 3.3906813
• Log P: 3.3953722
• 摩尔折射率: 102.8406 cm^3
• 极化性: 40.162304 Å^3
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.99
• LOG S: -2.89
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 6