methyl 1-[methyl({[2-(trifluoromethyl)phenyl]methyl})carbamoyl]cyclopropane-1-carboxylate

• ChemBase编号: 645952
• 分子式: C15H16F3NO3
• 平均质量: 315.2876496
• 单一同位素质量: 315.10822804
• SMILES: C1(C(=O)N(Cc2c(C(F)(F)F)cccc2)C)(CC1)C(=O)OC
• Canonical SMILES: COC(=O)C1(CC1)C(=O)N(Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C15H16F3NO3/c1-19(12(20)14(7-8-14)13(21)22-2)9-10-5-3-4-6-11(10)15(16,17)18/h3-6H,7-9H2,1-2H3
• InChIKey: SQUWJVOCVLAYKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[methyl({[2-(trifluoromethyl)phenyl]methyl})carbamoyl]cyclopropane-1-carboxylate
• IUPAC传统名: methyl 1-[methyl({[2-(trifluoromethyl)phenyl]methyl})carbamoyl]cyclopropane-1-carboxylate
• 别名: methyl 1-({methyl[2-(trifluoromethyl)benzyl]amino}carbonyl)cyclopropanecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6927826
• LogD (pH = 7.4): 2.6927826
• Log P: 2.6927826
• 摩尔折射率: 73.2321 cm^3
• 极化性: 27.514145 Å^3
• 极化表面积: 46.61 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: 0
• Log P: 1.6
• LOG S: -2.87
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5