N-(3-hydroxy-3-phenylpropyl)-N,1-dimethyl-5-phenyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 515176
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: OC(c1ccccc1)CCN(C(=O)c1ccc(n1C)c1ccccc1)C
• InChI: InChI=1S/C22H24N2O2/c1-23(16-15-21(25)18-11-7-4-8-12-18)22(26)20-14-13-19(24(20)2)17-9-5-3-6-10-17/h3-14,21,25H,15-16H2,1-2H3
• InChIKey: ZNNLCXXIKOIIMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N,1-dimethyl-5-phenyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N,1-dimethyl-5-phenylpyrrole-2-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N,1-dimethyl-5-phenyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442645
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2161238
• LogD (pH = 7.4): 3.2161238
• Log P: 3.216124
• 摩尔折射率: 104.917 cm^3
• 极化性: 41.191273 Å^3
• 极化表面积: 45.47 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: 2.29
• LOG S: -3.7
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 6