2-(2-hydroxyethyl)-N-[3-(3-methylphenyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 764738
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C(=O)(N1C(CCO)CCC1)Nc1cc(c2cc(ccc2)C)ccc1
• Canonical SMILES: OCCC1CCCN1C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C20H24N2O2/c1-15-5-2-6-16(13-15)17-7-3-8-18(14-17)21-20(24)22-11-4-9-19(22)10-12-23/h2-3,5-8,13-14,19,23H,4,9-12H2,1H3,(H,21,24)
• InChIKey: AYAVNDMTQUXNOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-N-[3-(3-methylphenyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(2-hydroxyethyl)-N-[3-(3-methylphenyl)phenyl]pyrrolidine-1-carboxamide
• 别名: 2-(2-hydroxyethyl)-N-(3'-methylbiphenyl-3-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.256385
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3208318
• LogD (pH = 7.4): 3.3208313
• Log P: 3.3208318
• 摩尔折射率: 97.9374 cm^3
• 极化性: 38.178066 Å^3
• 极化表面积: 52.57 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: 2.88
• LOG S: -4.03
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4