4-chloro-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 754975
• 分子式: C15H17ClN2O2
• 平均质量: 292.76068
• 单一同位素质量: 292.09785547
• SMILES: c1(cc2c([nH]1)cccc2Cl)C(=O)NCC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)CNC(=O)c1cc2c([nH]1)cccc2Cl
• InChI: InChI=1S/C15H17ClN2O2/c16-11-3-1-4-12-10(11)7-13(18-12)14(20)17-8-15(9-19)5-2-6-15/h1,3-4,7,18-19H,2,5-6,8-9H2,(H,17,20)
• InChIKey: WLXLASLZIJVNON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 4-chloro-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-1H-indole-2-carboxamide
• 别名: 4-chloro-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.038126
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.9927454
• LogD (pH = 7.4): 1.9927368
• Log P: 1.9927456
• 摩尔折射率: 78.5177 cm^3
• 极化性: 31.185108 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.7
• LOG S: -3.64
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4