3-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-[2-(trifluoromethoxy)phenyl]urea

• ChemBase编号: 430457
• 分子式: C15H20F3N3O2
• 平均质量: 331.3334096
• 单一同位素质量: 331.15076156
• SMILES: C(Oc1c(NC(=O)NCCC2N(CCC2)C)cccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccccc1OC(F)(F)F)NCCC1CCCN1C
• InChI: InChI=1S/C15H20F3N3O2/c1-21-10-4-5-11(21)8-9-19-14(22)20-12-6-2-3-7-13(12)23-15(16,17)18/h2-3,6-7,11H,4-5,8-10H2,1H3,(H2,19,20,22)
• InChIKey: VDULGBBNMRPHID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-[2-(trifluoromethoxy)phenyl]urea
• IUPAC传统名: 3-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-[2-(trifluoromethoxy)phenyl]urea
• 别名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N'-[2-(trifluoromethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.818379
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.25081015
• LogD (pH = 7.4): 1.1740812
• Log P: 3.0763671
• 摩尔折射率: 77.6604 cm^3
• 极化性: 30.034027 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.04
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6