4-chloro-N-(3-hydroxy-3-phenylpropyl)-N-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 391286
• 分子式: C15H17ClN2O2
• 平均质量: 292.76068
• 单一同位素质量: 292.09785547
• SMILES: c1(C(=O)N(CCC(c2ccccc2)O)C)cc(c[nH]1)Cl
• Canonical SMILES: Clc1c[nH]c(c1)C(=O)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C15H17ClN2O2/c1-18(15(20)13-9-12(16)10-17-13)8-7-14(19)11-5-3-2-4-6-11/h2-6,9-10,14,17,19H,7-8H2,1H3
• InChIKey: BXXYUADDGSJEME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-(3-hydroxy-3-phenylpropyl)-N-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-chloro-N-(3-hydroxy-3-phenylpropyl)-N-methyl-1H-pyrrole-2-carboxamide
• 别名: 4-chloro-N-(3-hydroxy-3-phenylpropyl)-N-methyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.129261
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0292659
• LogD (pH = 7.4): 2.0292583
• Log P: 2.029266
• 摩尔折射率: 79.8114 cm^3
• 极化性: 30.3403 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.72
• LOG S: -1.95
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5