1-(2-chloro-6-methylphenyl)-3-{[1-(hydroxymethyl)cyclobutyl]methyl}-3-methylurea

• ChemBase编号: 551209
• 分子式: C15H21ClN2O2
• 平均质量: 296.79244
• 单一同位素质量: 296.1291556
• SMILES: C(=O)(Nc1c(Cl)cccc1C)N(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(C(=O)Nc1c(C)cccc1Cl)C
• InChI: InChI=1S/C15H21ClN2O2/c1-11-5-3-6-12(16)13(11)17-14(20)18(2)9-15(10-19)7-4-8-15/h3,5-6,19H,4,7-10H2,1-2H3,(H,17,20)
• InChIKey: KPWDJONISLZAPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-6-methylphenyl)-3-{[1-(hydroxymethyl)cyclobutyl]methyl}-3-methylurea
• IUPAC传统名: 1-(2-chloro-6-methylphenyl)-3-{[1-(hydroxymethyl)cyclobutyl]methyl}-3-methylurea
• 别名: N'-(2-chloro-6-methylphenyl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.170192
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7646043
• LogD (pH = 7.4): 2.7645974
• Log P: 2.7646046
• 摩尔折射率: 81.9529 cm^3
• 极化性: 30.945326 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: 2.24
• LOG S: -3.28
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4