N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1,7-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 478639
• 分子式: C21H23ClN2O2
• 平均质量: 370.87252
• 单一同位素质量: 370.14480567
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N(Cc1ccc(Cl)cc1)CCCO
• Canonical SMILES: OCCCN(C(=O)c1cc2c(n1C)c(C)ccc2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H23ClN2O2/c1-15-5-3-6-17-13-19(23(2)20(15)17)21(26)24(11-4-12-25)14-16-7-9-18(22)10-8-16/h3,5-10,13,25H,4,11-12,14H2,1-2H3
• InChIKey: AKJHQHPOGPBJBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1,7-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1,7-dimethylindole-2-carboxamide
• 别名: N-(4-chlorobenzyl)-N-(3-hydroxypropyl)-1,7-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.9324875
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7254744
• LogD (pH = 7.4): 3.7254744
• Log P: 3.7254744
• 摩尔折射率: 106.4068 cm^3
• 极化性: 41.33442 Å^3
• 极化表面积: 45.47 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: 2
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 6