4-chloro-N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 634464
• 分子式: C14H17ClN2O3
• 平均质量: 296.74938
• 单一同位素质量: 296.09277009
• SMILES: c1(n(c2c(c1)c(Cl)ccc2)C)C(=O)NCCOCCO
• Canonical SMILES: OCCOCCNC(=O)c1cc2c(n1C)cccc2Cl
• InChI: InChI=1S/C14H17ClN2O3/c1-17-12-4-2-3-11(15)10(12)9-13(17)14(19)16-5-7-20-8-6-18/h2-4,9,18H,5-8H2,1H3,(H,16,19)
• InChIKey: FKJGJYNFXBIDBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 4-chloro-N-[2-(2-hydroxyethoxy)ethyl]-1-methylindole-2-carboxamide
• 别名: 4-chloro-N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.046011
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1569685
• LogD (pH = 7.4): 1.1569685
• Log P: 1.1569685
• 摩尔折射率: 78.0344 cm^3
• 极化性: 30.699305 Å^3
• 极化表面积: 63.49 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: 2
• Log P: 0.7
• LOG S: -1.96
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6