N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(trifluoromethyl)cyclopropane-1-carboxamide

• ChemBase编号: 679869
• 分子式: C12H16F3N3O3
• 平均质量: 307.2689496
• 单一同位素质量: 307.11437605
• SMILES: C1(C(=O)N(Cc2nc(no2)COC)CC)(C(F)(F)F)CC1
• Canonical SMILES: CCN(C(=O)C1(CC1)C(F)(F)F)Cc1onc(n1)COC
• InChI: InChI=1S/C12H16F3N3O3/c1-3-18(6-9-16-8(7-20-2)17-21-9)10(19)11(4-5-11)12(13,14)15/h3-7H2,1-2H3
• InChIKey: SIIWHGAKYUGEIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(trifluoromethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(trifluoromethyl)cyclopropane-1-carboxamide
• 别名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(trifluoromethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5209225
• LogD (pH = 7.4): 1.5209225
• Log P: 1.5209225
• 摩尔折射率: 67.4741 cm^3
• 极化性: 24.685371 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 0.26
• LOG S: -2.97
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6