[2-(3,4-dimethoxyphenyl)ethyl](methyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine

• ChemBase编号: 574831
• 分子式: C21H22F3N3O3
• 平均质量: 421.4128896
• 单一同位素质量: 421.16132624
• SMILES: n1c(noc1CN(CCc1cc(c(cc1)OC)OC)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1ccc(cc1OC)CCN(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C21H22F3N3O3/c1-27(11-10-14-4-9-17(28-2)18(12-14)29-3)13-19-25-20(26-30-19)15-5-7-16(8-6-15)21(22,23)24/h4-9,12H,10-11,13H2,1-3H3
• InChIKey: VHVOLHYPPZBMHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,4-dimethoxyphenyl)ethyl](methyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC传统名: [2-(3,4-dimethoxyphenyl)ethyl](methyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: 2-(3,4-dimethoxyphenyl)-N-methyl-N-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5688467
• LogD (pH = 7.4): 4.2728715
• Log P: 4.733639
• 摩尔折射率: 118.2226 cm^3
• 极化性: 40.201073 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.19
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6