5-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-3-phenyl-1H-indole-2-carboxamide

• ChemBase编号: 328086
• 分子式: C19H19ClN2O2
• 平均质量: 342.81936
• 单一同位素质量: 342.11350554
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N(C(CO)C)C
• Canonical SMILES: OCC(N(C(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl)C)C
• InChI: InChI=1S/C19H19ClN2O2/c1-12(11-23)22(2)19(24)18-17(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)21-18/h3-10,12,21,23H,11H2,1-2H3
• InChIKey: YRGCKQNPTBVCQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.276812
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2677443
• LogD (pH = 7.4): 3.2677393
• Log P: 3.2677443
• 摩尔折射率: 96.5459 cm^3
• 极化性: 39.191685 Å^3
• 极化表面积: 56.33 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: 2
• Log P: 1.95
• LOG S: -3.37
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4