3-acetamido-N-[3-(4-methylphenyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 835920
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C(=O)(N1CC(NC(=O)C)CC1)Nc1cc(c2ccc(cc2)C)ccc1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)Nc1cccc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C20H23N3O2/c1-14-6-8-16(9-7-14)17-4-3-5-18(12-17)22-20(25)23-11-10-19(13-23)21-15(2)24/h3-9,12,19H,10-11,13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: WLXDOGXLZOEUQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-[3-(4-methylphenyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 3-acetamido-N-[3-(4-methylphenyl)phenyl]pyrrolidine-1-carboxamide
• 别名: 3-(acetylamino)-N-(4'-methylbiphenyl-3-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.270181
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4554741
• LogD (pH = 7.4): 2.4554737
• Log P: 2.4554741
• 摩尔折射率: 99.5287 cm^3
• 极化性: 38.749073 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.33
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3