3-(1-ethyl-5-oxopyrrolidin-3-yl)-1-[4-(4-methylphenyl)phenyl]urea

• ChemBase编号: 678987
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C1(=O)N(CC(C1)NC(=O)Nc1ccc(c2ccc(cc2)C)cc1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)Nc1ccc(cc1)c1ccc(cc1)C
• InChI: InChI=1S/C20H23N3O2/c1-3-23-13-18(12-19(23)24)22-20(25)21-17-10-8-16(9-11-17)15-6-4-14(2)5-7-15/h4-11,18H,3,12-13H2,1-2H3,(H2,21,22,25)
• InChIKey: AGCYSRJVOVBJQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-5-oxopyrrolidin-3-yl)-1-[4-(4-methylphenyl)phenyl]urea
• IUPAC传统名: 3-(1-ethyl-5-oxopyrrolidin-3-yl)-1-[4-(4-methylphenyl)phenyl]urea
• 别名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-N'-(4'-methylbiphenyl-4-yl)urea

理论计算性质

JChem

• Acid pKa: 13.526065
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.862189
• LogD (pH = 7.4): 2.8621888
• Log P: 2.862189
• 摩尔折射率: 99.5212 cm^3
• 极化性: 38.74807 Å^3
• 极化表面积: 61.44 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: 3.39
• LOG S: -4.56
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4