3-{[1-(hydroxymethyl)cyclopropyl]methyl}-3-methyl-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea

• ChemBase编号: 634870
• 分子式: C14H17F3N2O2S
• 平均质量: 334.3571896
• 单一同位素质量: 334.09628345
• SMILES: C(=O)(N(CC1(CC1)CO)C)Nc1cc(SC(F)(F)F)ccc1
• Canonical SMILES: OCC1(CC1)CN(C(=O)Nc1cccc(c1)SC(F)(F)F)C
• InChI: InChI=1S/C14H17F3N2O2S/c1-19(8-13(9-20)5-6-13)12(21)18-10-3-2-4-11(7-10)22-14(15,16)17/h2-4,7,20H,5-6,8-9H2,1H3,(H,18,21)
• InChIKey: ZNMMJJBTQAASEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(hydroxymethyl)cyclopropyl]methyl}-3-methyl-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea
• IUPAC传统名: 3-{[1-(hydroxymethyl)cyclopropyl]methyl}-3-methyl-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea
• 别名: N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-N'-{3-[(trifluoromethyl)thio]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.133939
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.171296
• LogD (pH = 7.4): 3.1712952
• Log P: 3.171296
• 摩尔折射率: 80.4914 cm^3
• 极化性: 29.696844 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.42
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6