N-(2-hydroxyethyl)-1-methyl-N-[(2-methylphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 616064
• 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(Cc1c(C)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1ccc(n1C)c1ccccc1)Cc1ccccc1C
• InChI: InChI=1S/C22H24N2O2/c1-17-8-6-7-11-19(17)16-24(14-15-25)22(26)21-13-12-20(23(21)2)18-9-4-3-5-10-18/h3-13,25H,14-16H2,1-2H3
• InChIKey: STHNAXSENNAOJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-methyl-N-[(2-methylphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-methyl-N-[(2-methylphenyl)methyl]-5-phenylpyrrole-2-carboxamide
• 别名: N-(2-hydroxyethyl)-1-methyl-N-(2-methylbenzyl)-5-phenyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572888
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6098185
• LogD (pH = 7.4): 3.6098185
• Log P: 3.6098185
• 摩尔折射率: 105.4226 cm^3
• 极化性: 41.11361 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: 2.71
• LOG S: -4.05
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 6