3-[1-(methoxymethyl)cyclopentyl]-1-[2-(trifluoromethyl)phenyl]urea

• ChemBase编号: 400455
• 分子式: C15H19F3N2O2
• 平均质量: 316.3187696
• 单一同位素质量: 316.13986252
• SMILES: C(c1c(NC(=O)NC2(COC)CCCC2)cccc1)(F)(F)F
• Canonical SMILES: COCC1(CCCC1)NC(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H19F3N2O2/c1-22-10-14(8-4-5-9-14)20-13(21)19-12-7-3-2-6-11(12)15(16,17)18/h2-3,6-7H,4-5,8-10H2,1H3,(H2,19,20,21)
• InChIKey: XKIRSKOJHVWOCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(methoxymethyl)cyclopentyl]-1-[2-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 3-[1-(methoxymethyl)cyclopentyl]-1-[2-(trifluoromethyl)phenyl]urea
• 别名: N-[1-(methoxymethyl)cyclopentyl]-N'-[2-(trifluoromethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.238504
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2104301
• LogD (pH = 7.4): 3.2104242
• Log P: 3.2104304
• 摩尔折射率: 77.8144 cm^3
• 极化性: 28.505047 Å^3
• 极化表面积: 50.36 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: 3.44
• LOG S: -4.45
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5