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

• ChemBase编号: 471833
• 分子式: C20H20F3N3O3
• 平均质量: 407.3863096
• 单一同位素质量: 407.14567618
• SMILES: n1c(noc1CN(Cc1cc(c(cc1)OC)OC)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1ccc(cc1OC)CN(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C20H20F3N3O3/c1-26(11-13-4-9-16(27-2)17(10-13)28-3)12-18-24-19(25-29-18)14-5-7-15(8-6-14)20(21,22)23/h4-10H,11-12H2,1-3H3
• InChIKey: DCHRNYQOZHSZDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2332845
• LogD (pH = 7.4): 4.3801627
• Log P: 4.459339
• 摩尔折射率: 113.4676 cm^3
• 极化性: 38.44719 Å^3
• 极化表面积: 60.62 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: 3.74
• LOG S: -3.5
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5