1-[3-(4-methylphenyl)phenyl]-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea

• ChemBase编号: 757607
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)Nc1cc(c2ccc(cc2)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1ccc(cc1)C)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C20H25N3O3S/c1-16-7-9-17(10-8-16)18-5-4-6-19(15-18)22-20(24)21-11-14-27(25,26)23-12-2-3-13-23/h4-10,15H,2-3,11-14H2,1H3,(H2,21,22,24)
• InChIKey: RFYAOAWQXWNTPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methylphenyl)phenyl]-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• IUPAC传统名: 1-[3-(4-methylphenyl)phenyl]-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• 别名: N-(4'-methylbiphenyl-3-yl)-N'-[2-(pyrrolidin-1-ylsulfonyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.434006
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5602977
• LogD (pH = 7.4): 2.5602975
• Log P: 2.5602977
• 摩尔折射率: 108.2279 cm^3
• 极化性: 42.83436 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.68
• LOG S: -5.17
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5