1-(2-chloro-5-methylphenyl)-3-{[1-(hydroxymethyl)cyclopentyl]methyl}-3-methylurea

• ChemBase编号: 734653
• 分子式: C16H23ClN2O2
• 平均质量: 310.81902
• 单一同位素质量: 310.14480567
• SMILES: C(=O)(Nc1c(ccc(c1)C)Cl)N(CC1(CO)CCCC1)C
• Canonical SMILES: OCC1(CCCC1)CN(C(=O)Nc1cc(C)ccc1Cl)C
• InChI: InChI=1S/C16H23ClN2O2/c1-12-5-6-13(17)14(9-12)18-15(21)19(2)10-16(11-20)7-3-4-8-16/h5-6,9,20H,3-4,7-8,10-11H2,1-2H3,(H,18,21)
• InChIKey: ICPCFXJBWXRPBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-5-methylphenyl)-3-{[1-(hydroxymethyl)cyclopentyl]methyl}-3-methylurea
• IUPAC传统名: 1-(2-chloro-5-methylphenyl)-3-{[1-(hydroxymethyl)cyclopentyl]methyl}-3-methylurea
• 别名: N'-(2-chloro-5-methylphenyl)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.085409
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.209173
• LogD (pH = 7.4): 3.2091646
• Log P: 3.2091732
• 摩尔折射率: 86.5539 cm^3
• 极化性: 32.77761 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: 2.81
• LOG S: -3.87
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4