{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(3,4-dimethoxyphenyl)methyl]methylamine

• ChemBase编号: 674098
• 分子式: C21H22F2N2O3
• 平均质量: 388.4077864
• 单一同位素质量: 388.15984901
• SMILES: c1(nc(c(o1)C)CN(Cc1cc(c(cc1)OC)OC)C)c1c(cc(cc1)F)F
• Canonical SMILES: COc1cc(ccc1OC)CN(Cc1nc(oc1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C21H22F2N2O3/c1-13-18(24-21(28-13)16-7-6-15(22)10-17(16)23)12-25(2)11-14-5-8-19(26-3)20(9-14)27-4/h5-10H,11-12H2,1-4H3
• InChIKey: XGEBXQKDYNRHEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(3,4-dimethoxyphenyl)methyl]methylamine
• IUPAC传统名: {[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(3,4-dimethoxyphenyl)methyl]methylamine
• 别名: 1-[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-(3,4-dimethoxybenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3036625
• LogD (pH = 7.4): 3.6978493
• Log P: 3.8568718
• 摩尔折射率: 113.011 cm^3
• 极化性: 39.374023 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -3.68
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5