5-chloro-N-(cyclopropylmethyl)-N-(2-methoxyethyl)-3-methyl-1H-indole-2-carboxamide

• ChemBase编号: 641842
• 分子式: C17H21ClN2O2
• 平均质量: 320.81384
• 单一同位素质量: 320.1291556
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N(CC1CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]c2c(c1C)cc(cc2)Cl)CC1CC1
• InChI: InChI=1S/C17H21ClN2O2/c1-11-14-9-13(18)5-6-15(14)19-16(11)17(21)20(7-8-22-2)10-12-3-4-12/h5-6,9,12,19H,3-4,7-8,10H2,1-2H3
• InChIKey: GZUAFKIILKEEBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(cyclopropylmethyl)-N-(2-methoxyethyl)-3-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-(cyclopropylmethyl)-N-(2-methoxyethyl)-3-methyl-1H-indole-2-carboxamide
• 别名: 5-chloro-N-(cyclopropylmethyl)-N-(2-methoxyethyl)-3-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.40061
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1410692
• LogD (pH = 7.4): 3.1410687
• Log P: 3.1410692
• 摩尔折射率: 88.7253 cm^3
• 极化性: 34.85022 Å^3
• 极化表面积: 45.33 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: 2.14
• LOG S: -3.37
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 6