1-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-(3-methoxy-4-methylphenyl)urea

• ChemBase编号: 540878
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: C(=O)(N(Cc1ccc(Cl)cc1)CCCO)Nc1cc(c(cc1)C)OC
• Canonical SMILES: OCCCN(C(=O)Nc1ccc(c(c1)OC)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN2O3/c1-14-4-9-17(12-18(14)25-2)21-19(24)22(10-3-11-23)13-15-5-7-16(20)8-6-15/h4-9,12,23H,3,10-11,13H2,1-2H3,(H,21,24)
• InChIKey: OCSTYKGIFMTJPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-(3-methoxy-4-methylphenyl)urea
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-(3-methoxy-4-methylphenyl)urea
• 别名: N-(4-chlorobenzyl)-N-(3-hydroxypropyl)-N'-(3-methoxy-4-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.360436
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3788884
• LogD (pH = 7.4): 3.378888
• Log P: 3.3788884
• 摩尔折射率: 101.4706 cm^3
• 极化性: 38.2337 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.79
• LOG S: -5.08
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7