7-chloro-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 605850
• 分子式: C20H21ClN2O3
• 平均质量: 372.84534
• 单一同位素质量: 372.12407022
• SMILES: c1(n(c2c(c1)cccc2Cl)C)C(=O)N(CC(c1cc(O)ccc1)O)CC
• Canonical SMILES: CCN(C(=O)c1cc2c(n1C)c(Cl)ccc2)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C20H21ClN2O3/c1-3-23(12-18(25)13-6-4-8-15(24)10-13)20(26)17-11-14-7-5-9-16(21)19(14)22(17)2/h4-11,18,24-25H,3,12H2,1-2H3
• InChIKey: QRVHUEMBRDNHHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 7-chloro-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methylindole-2-carboxamide
• 别名: 7-chloro-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.361598
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2650435
• LogD (pH = 7.4): 3.2604122
• Log P: 3.2651029
• 摩尔折射率: 102.8999 cm^3
• 极化性: 40.190956 Å^3
• 极化表面积: 65.7 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: 1.99
• LOG S: -3.04
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 5