1-(3-fluoro-5-methylphenyl)-3-[(1R,2R)-2-hydroxycyclohexyl]-3-propylurea

• ChemBase编号: 702194
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: C(=O)(N([C@H]1[C@H](O)CCCC1)CCC)Nc1cc(cc(c1)C)F
• Canonical SMILES: CCCN([C@@H]1CCCC[C@H]1O)C(=O)Nc1cc(C)cc(c1)F
• InChI: InChI=1S/C17H25FN2O2/c1-3-8-20(15-6-4-5-7-16(15)21)17(22)19-14-10-12(2)9-13(18)11-14/h9-11,15-16,21H,3-8H2,1-2H3,(H,19,22)/t15-,16-/m1/s1
• InChIKey: LAMLMKOHOUSNEU-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoro-5-methylphenyl)-3-[(1R,2R)-2-hydroxycyclohexyl]-3-propylurea
• IUPAC传统名: 1-(3-fluoro-5-methylphenyl)-3-[(1R,2R)-2-hydroxycyclohexyl]-3-propylurea
• 别名: N'-(3-fluoro-5-methylphenyl)-N-[(1R*,2R*)-2-hydroxycyclohexyl]-N-propylurea

理论计算性质

JChem

• Acid pKa: 12.845542
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5845833
• LogD (pH = 7.4): 3.5845819
• Log P: 3.5845833
• 摩尔折射率: 86.297 cm^3
• 极化性: 32.405663 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 3.38
• LOG S: -4.34
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4