1-(2-chloro-6-methylphenyl)-3-(2-ethyl-2,5-dihydroxypentyl)urea

• ChemBase编号: 699327
• 分子式: C15H23ClN2O3
• 平均质量: 314.80772
• 单一同位素质量: 314.13972029
• SMILES: C(=O)(Nc1c(Cl)cccc1C)NCC(O)(CC)CCCO
• Canonical SMILES: OCCCC(CNC(=O)Nc1c(C)cccc1Cl)(CC)O
• InChI: InChI=1S/C15H23ClN2O3/c1-3-15(21,8-5-9-19)10-17-14(20)18-13-11(2)6-4-7-12(13)16/h4,6-7,19,21H,3,5,8-10H2,1-2H3,(H2,17,18,20)
• InChIKey: LCBMSRBLUCYOFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-6-methylphenyl)-3-(2-ethyl-2,5-dihydroxypentyl)urea
• IUPAC传统名: 1-(2-chloro-6-methylphenyl)-3-(2-ethyl-2,5-dihydroxypentyl)urea
• 别名: N-(2-chloro-6-methylphenyl)-N'-(2-ethyl-2,5-dihydroxypentyl)urea

理论计算性质

JChem

• Acid pKa: 12.263291
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.2785373
• LogD (pH = 7.4): 2.2785316
• Log P: 2.2785373
• 摩尔折射率: 85.2674 cm^3
• 极化性: 32.31393 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 1.99
• LOG S: -3.19
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 7