5-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-N-methyl-3-phenyl-1H-indole-2-carboxamide

• ChemBase编号: 739600
• 分子式: C21H23ClN2O2
• 平均质量: 370.87252
• 单一同位素质量: 370.14480567
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N(CC(CO)(C)C)C
• Canonical SMILES: OCC(CN(C(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl)C)(C)C
• InChI: InChI=1S/C21H23ClN2O2/c1-21(2,13-25)12-24(3)20(26)19-18(14-7-5-4-6-8-14)16-11-15(22)9-10-17(16)23-19/h4-11,23,25H,12-13H2,1-3H3
• InChIKey: DHHXLNCCMBIYFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-N-methyl-3-phenyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-N-methyl-3-phenyl-1H-indole-2-carboxamide
• 别名: 5-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-N-methyl-3-phenyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Log P: 3.8828042
• 摩尔折射率: 105.7518 cm^3
• 极化性: 42.882942 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.284225
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8828042
• LogD (pH = 7.4): 3.8827994

Provided by Chembridge

• Log P: 2.52
• LOG S: -4.06
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 2