3-{[1-(hydroxymethyl)cyclobutyl]methyl}-3-methyl-1-[4-methyl-3-(propan-2-yl)phenyl]urea

• ChemBase编号: 697341
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(N(CC1(CO)CCC1)C)Nc1cc(c(cc1)C)C(C)C
• Canonical SMILES: OCC1(CCC1)CN(C(=O)Nc1ccc(c(c1)C(C)C)C)C
• InChI: InChI=1S/C18H28N2O2/c1-13(2)16-10-15(7-6-14(16)3)19-17(22)20(4)11-18(12-21)8-5-9-18/h6-7,10,13,21H,5,8-9,11-12H2,1-4H3,(H,19,22)
• InChIKey: OTMSPJHVDBSZCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(hydroxymethyl)cyclobutyl]methyl}-3-methyl-1-[4-methyl-3-(propan-2-yl)phenyl]urea
• IUPAC传统名: 3-{[1-(hydroxymethyl)cyclobutyl]methyl}-1-(3-isopropyl-4-methylphenyl)-3-methylurea
• 别名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N'-(3-isopropyl-4-methylphenyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.784346
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4055688
• LogD (pH = 7.4): 3.4055688
• Log P: 3.4055688
• 摩尔折射率: 91.3389 cm^3
• 极化性: 34.491455 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.04
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5