1-[(1R,2R)-2-hydroxycyclohexyl]-3-(2-methoxy-6-methylphenyl)-1-propylurea

• ChemBase编号: 497771
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C(=O)(Nc1c(OC)cccc1C)N([C@H]1[C@H](O)CCCC1)CCC
• Canonical SMILES: CCCN([C@@H]1CCCC[C@H]1O)C(=O)Nc1c(C)cccc1OC
• InChI: InChI=1S/C18H28N2O3/c1-4-12-20(14-9-5-6-10-15(14)21)18(22)19-17-13(2)8-7-11-16(17)23-3/h7-8,11,14-15,21H,4-6,9-10,12H2,1-3H3,(H,19,22)/t14-,15-/m1/s1
• InChIKey: NIYKJTWFEPATJP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2R)-2-hydroxycyclohexyl]-3-(2-methoxy-6-methylphenyl)-1-propylurea
• IUPAC传统名: 1-[(1R,2R)-2-hydroxycyclohexyl]-3-(2-methoxy-6-methylphenyl)-1-propylurea
• 别名: N-[(1R*,2R*)-2-hydroxycyclohexyl]-N'-(2-methoxy-6-methylphenyl)-N-propylurea

理论计算性质

JChem

• Acid pKa: 11.959349
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.28421
• LogD (pH = 7.4): 3.2841988
• Log P: 3.2842102
• 摩尔折射率: 92.5438 cm^3
• 极化性: 35.25209 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.0
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5