1-cyclohexyl-3-(4-fluoro-2-methylphenyl)-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 772173
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: C(=O)(N(Cc1cnccc1)C1CCCCC1)Nc1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)NC(=O)N(C1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C20H24FN3O/c1-15-12-17(21)9-10-19(15)23-20(25)24(18-7-3-2-4-8-18)14-16-6-5-11-22-13-16/h5-6,9-13,18H,2-4,7-8,14H2,1H3,(H,23,25)
• InChIKey: PXEWBLXQFFEQKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(4-fluoro-2-methylphenyl)-1-(pyridin-3-ylmethyl)urea
• IUPAC传统名: 1-cyclohexyl-3-(4-fluoro-2-methylphenyl)-1-(pyridin-3-ylmethyl)urea
• 别名: N-cyclohexyl-N'-(4-fluoro-2-methylphenyl)-N-(pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.849231
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.214739
• LogD (pH = 7.4): 4.2859483
• Log P: 4.2869573
• 摩尔折射率: 98.1186 cm^3
• 极化性: 36.773365 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.91
• LOG S: -3.73
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4