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

• ChemBase编号: 337533
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: c1(nc(c(o1)C)CN(C(c1cc(OC)ccc1)C)C)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1)C(N(Cc1nc(oc1C)c1cccc(c1OC)OC)C)C
• InChI: InChI=1S/C23H28N2O4/c1-15(17-9-7-10-18(13-17)26-4)25(3)14-20-16(2)29-23(24-20)19-11-8-12-21(27-5)22(19)28-6/h7-13,15H,14H2,1-6H3
• InChIKey: ZLLRBLVVVWQFEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9096657
• LogD (pH = 7.4): 3.5157678
• Log P: 3.8303719
• 摩尔折射率: 123.4602 cm^3
• 极化性: 44.388973 Å^3
• 极化表面积: 56.96 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: 3.14
• LOG S: -3.07
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5