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

• ChemBase编号: 500159
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: c1(nc(c(o1)C)CN(Cc1ccc(cc1)CC)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: CCc1ccc(cc1)CN(Cc1nc(oc1C)c1ccc(cc1OC)OC)C
• InChI: InChI=1S/C23H28N2O3/c1-6-17-7-9-18(10-8-17)14-25(3)15-21-16(2)28-23(24-21)20-12-11-19(26-4)13-22(20)27-5/h7-13H,6,14-15H2,1-5H3
• InChIKey: MRNRYKRUDYSPRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6077166
• LogD (pH = 7.4): 4.214299
• Log P: 4.529458
• 摩尔折射率: 122.2204 cm^3
• 极化性: 43.642097 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: 4.29
• LOG S: -3.95
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5