1-(methoxymethyl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}cyclopropane-1-carboxamide

• ChemBase编号: 439043
• 分子式: C15H18F3NO2
• 平均质量: 301.3041296
• 单一同位素质量: 301.12896348
• SMILES: C1(C(=O)NCCc2cc(C(F)(F)F)ccc2)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H18F3NO2/c1-21-10-14(6-7-14)13(20)19-8-5-11-3-2-4-12(9-11)15(16,17)18/h2-4,9H,5-8,10H2,1H3,(H,19,20)
• InChIKey: KVDCYTKVMAXTMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}cyclopropane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.932047
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7825363
• LogD (pH = 7.4): 2.7825363
• Log P: 2.7825365
• 摩尔折射率: 73.13 cm^3
• 极化性: 27.34623 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.86
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 7