methyl 4-(5-{[methyl({[2-(trifluoromethyl)phenyl]methyl})amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 818250
• 分子式: C20H18F3N3O3
• 平均质量: 405.3704296
• 单一同位素质量: 405.13002611
• SMILES: n1c(noc1CN(Cc1c(C(F)(F)F)cccc1)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C20H18F3N3O3/c1-26(11-15-5-3-4-6-16(15)20(21,22)23)12-17-24-18(25-29-17)13-7-9-14(10-8-13)19(27)28-2/h3-10H,11-12H2,1-2H3
• InChIKey: NLYQKHCCXPMFGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[methyl({[2-(trifluoromethyl)phenyl]methyl})amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[methyl({[2-(trifluoromethyl)phenyl]methyl})amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-[5-({methyl[2-(trifluoromethyl)benzyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.641011
• LogD (pH = 7.4): 4.820427
• Log P: 4.9069767
• 摩尔折射率: 112.5665 cm^3
• 极化性: 37.847694 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.05
• LOG S: -3.64
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6