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

• ChemBase编号: 407178
• 分子式: C21H22F3N3O4
• 平均质量: 437.4122896
• 单一同位素质量: 437.15624086
• SMILES: c1(nc(on1)CN(Cc1cc(C(F)(F)F)ccc1)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN(Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H22F3N3O4/c1-27(11-13-6-5-7-14(10-13)21(22,23)24)12-17-25-20(26-31-17)15-8-9-16(28-2)19(30-4)18(15)29-3/h5-10H,11-12H2,1-4H3
• InChIKey: CRZRRYKYWIUMDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9625926
• LogD (pH = 7.4): 4.16983
• Log P: 4.263255
• 摩尔折射率: 119.9308 cm^3
• 极化性: 41.0088 Å^3
• 极化表面积: 69.85 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: 7
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.7
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 5