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

• ChemBase编号: 388611
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN(Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)CN(Cc1nc(oc1C)c1cccc(c1)Cl)C
• InChI: InChI=1S/C21H23ClN2O3/c1-14-18(23-21(27-14)16-6-5-7-17(22)11-16)13-24(2)12-15-8-9-19(25-3)20(10-15)26-4/h5-11H,12-13H2,1-4H3
• InChIKey: ZAZBLCOLOKQIOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(3,4-dimethoxyphenyl)methyl]methylamine
• IUPAC传统名: {[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(3,4-dimethoxyphenyl)methyl]methylamine
• 别名: 1-[2-(3-chlorophenyl)-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): 2.6048434
• LogD (pH = 7.4): 4.010843
• Log P: 4.175513
• 摩尔折射率: 117.383 cm^3
• 极化性: 41.887135 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: 4.13
• LOG S: -3.82
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5