3-(4-chloro-3-methylphenyl)-1-{[(1r,4r)-4-(hydroxymethyl)cyclohexyl]methyl}urea

• ChemBase编号: 662270
• 分子式: C16H23ClN2O2
• 平均质量: 310.81902
• 单一同位素质量: 310.14480567
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)C)NC[C@H]1CC[C@@H](CC1)CO
• Canonical SMILES: OC[C@@H]1CC[C@H](CC1)CNC(=O)Nc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C16H23ClN2O2/c1-11-8-14(6-7-15(11)17)19-16(21)18-9-12-2-4-13(10-20)5-3-12/h6-8,12-13,20H,2-5,9-10H2,1H3,(H2,18,19,21)/t12-,13-
• InChIKey: KAFMNHXGICTOEM-JOCQHMNTSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-3-methylphenyl)-1-{[(1r,4r)-4-(hydroxymethyl)cyclohexyl]methyl}urea
• IUPAC传统名: 3-(4-chloro-3-methylphenyl)-1-{[(1r,4r)-4-(hydroxymethyl)cyclohexyl]methyl}urea
• 别名: N-(4-chloro-3-methylphenyl)-N'-{[trans-4-(hydroxymethyl)cyclohexyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.5605955
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.2611303
• LogD (pH = 7.4): 3.2611299
• Log P: 3.2611303
• 摩尔折射率: 86.4857 cm^3
• 极化性: 32.764084 Å^3
• 极化表面积: 61.36 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: 3
• Log P: 3.6
• LOG S: -4.54
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4