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

• ChemBase编号: 438906
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: c1(nc(c(o1)C)CN(C(c1ccc(cc1)OC)C)C)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1ccc(cc1)C(N(Cc1nc(oc1C)c1cc(C)c(cc1C)OC)C)C
• InChI: InChI=1S/C24H30N2O3/c1-15-13-23(28-7)16(2)12-21(15)24-25-22(18(4)29-24)14-26(5)17(3)19-8-10-20(27-6)11-9-19/h8-13,17H,14H2,1-7H3
• InChIKey: MTWVVMWVYZGCGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9836583
• LogD (pH = 7.4): 4.637191
• Log P: 5.014886
• 摩尔折射率: 127.0794 cm^3
• 极化性: 45.403183 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.68
• LOG S: -4.25
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5