3-{[1-(hydroxymethyl)cyclobutyl]methyl}-3-methyl-1-(2,4,5-trifluorophenyl)urea

• ChemBase编号: 857696
• 分子式: C14H17F3N2O2
• 平均质量: 302.2921896
• 单一同位素质量: 302.12421245
• SMILES: C(=O)(Nc1cc(c(cc1F)F)F)N(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(C(=O)Nc1cc(F)c(cc1F)F)C
• InChI: InChI=1S/C14H17F3N2O2/c1-19(7-14(8-20)3-2-4-14)13(21)18-12-6-10(16)9(15)5-11(12)17/h5-6,20H,2-4,7-8H2,1H3,(H,18,21)
• InChIKey: QPBNKNQGGZZVGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(hydroxymethyl)cyclobutyl]methyl}-3-methyl-1-(2,4,5-trifluorophenyl)urea
• IUPAC传统名: 3-{[1-(hydroxymethyl)cyclobutyl]methyl}-3-methyl-1-(2,4,5-trifluorophenyl)urea
• 别名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-N'-(2,4,5-trifluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 11.316749
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0752435
• LogD (pH = 7.4): 2.0751941
• Log P: 2.0752442
• 摩尔折射率: 72.7561 cm^3
• 极化性: 26.54284 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: 1.8
• LOG S: -2.94
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4