3-(2-chloro-4-fluoro-5-methylphenyl)-1-[(1-hydroxycyclohexyl)methyl]urea

• ChemBase编号: 360685
• 分子式: C15H20ClFN2O2
• 平均质量: 314.7829032
• 单一同位素质量: 314.11973379
• SMILES: C(=O)(Nc1c(cc(c(c1)C)F)Cl)NCC1(O)CCCCC1
• Canonical SMILES: O=C(Nc1cc(C)c(cc1Cl)F)NCC1(O)CCCCC1
• InChI: InChI=1S/C15H20ClFN2O2/c1-10-7-13(11(16)8-12(10)17)19-14(20)18-9-15(21)5-3-2-4-6-15/h7-8,21H,2-6,9H2,1H3,(H2,18,19,20)
• InChIKey: OVMPEBSFFSBHKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chloro-4-fluoro-5-methylphenyl)-1-[(1-hydroxycyclohexyl)methyl]urea
• IUPAC传统名: 3-(2-chloro-4-fluoro-5-methylphenyl)-1-[(1-hydroxycyclohexyl)methyl]urea
• 别名: N-(2-chloro-4-fluoro-5-methylphenyl)-N'-[(1-hydroxycyclohexyl)methyl]urea

理论计算性质

JChem

• LogD (pH = 7.4): 3.3941872
• Log P: 3.394192
• 摩尔折射率: 81.7529 cm^3
• 极化性: 30.675613 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.331089
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.394192

Provided by Chembridge

• Log P: 3.15
• LOG S: -4.19
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 3