1-[3-(4-chlorophenyl)phenyl]-3-(1-hydroxy-3-methylbutan-2-yl)-3-methylurea

• ChemBase编号: 657524
• 分子式: C19H23ClN2O2
• 平均质量: 346.85112
• 单一同位素质量: 346.14480567
• SMILES: C(=O)(N(C(C(C)C)CO)C)Nc1cc(c2ccc(cc2)Cl)ccc1
• Canonical SMILES: OCC(N(C(=O)Nc1cccc(c1)c1ccc(cc1)Cl)C)C(C)C
• InChI: InChI=1S/C19H23ClN2O2/c1-13(2)18(12-23)22(3)19(24)21-17-6-4-5-15(11-17)14-7-9-16(20)10-8-14/h4-11,13,18,23H,12H2,1-3H3,(H,21,24)
• InChIKey: AIDJHEWJVIKYDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chlorophenyl)phenyl]-3-(1-hydroxy-3-methylbutan-2-yl)-3-methylurea
• IUPAC传统名: 1-[3-(4-chlorophenyl)phenyl]-3-(1-hydroxy-3-methylbutan-2-yl)-3-methylurea
• 别名: N'-(4'-chlorobiphenyl-3-yl)-N-[1-(hydroxymethyl)-2-methylpropyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.259456
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.190001
• LogD (pH = 7.4): 4.1900005
• Log P: 4.190001
• 摩尔折射率: 99.0388 cm^3
• 极化性: 38.976524 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 3.91
• LOG S: -5.07
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5