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

• ChemBase编号: 345192
• 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(c1ccc(cc1)OC)C)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)C(N(Cc1nc(oc1C)c1ccc(cc1OC)OC)C)C
• InChI: InChI=1S/C23H28N2O4/c1-15(17-7-9-18(26-4)10-8-17)25(3)14-21-16(2)29-23(24-21)20-12-11-19(27-5)13-22(20)28-6/h7-13,15H,14H2,1-6H3
• InChIKey: SWJCBQXEIDBXBI-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}[1-(4-methoxyphenyl)ethyl]methylamine
• IUPAC传统名: {[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[1-(4-methoxyphenyl)ethyl]methylamine
• 别名: N-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(4-methoxyphenyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8145248
• LogD (pH = 7.4): 3.4619284
• Log P: 3.8303719
• 摩尔折射率: 123.4602 cm^3
• 极化性: 44.384373 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: 3.49
• LOG S: -3.1
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5