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

• ChemBase编号: 318206
• 分子式: C22H23F3N2O3
• 平均质量: 420.4248296
• 单一同位素质量: 420.16607727
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)CN(Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C22H23F3N2O3/c1-14-18(13-27(2)12-15-8-9-19(28-3)20(10-15)29-4)26-21(30-14)16-6-5-7-17(11-16)22(23,24)25/h5-11H,12-13H2,1-4H3
• InChIKey: PJCBVKGXOSJXDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8780873
• LogD (pH = 7.4): 4.284463
• Log P: 4.4493165
• 摩尔折射率: 118.5519 cm^3
• 极化性: 41.019333 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 4.31
• LOG S: -4.59
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5