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

• ChemBase编号: 405776
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(nc(c(o1)C)CN(Cc1c(onc1C)C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)CN(Cc1c(C)noc1C)C)C)OC
• InChI: InChI=1S/C20H25N3O4/c1-12-17(13(2)27-22-12)10-23(4)11-18-14(3)26-20(21-18)16-9-15(24-5)7-8-19(16)25-6/h7-9H,10-11H2,1-6H3
• InChIKey: ASTQAJRBHMKHDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1750969
• LogD (pH = 7.4): 2.2087247
• Log P: 2.266945
• 摩尔折射率: 113.7614 cm^3
• 极化性: 39.545284 Å^3
• 极化表面积: 73.76 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: 7
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.62
• 极化表面积: 73.76 Å^2
• 可自由旋转的化学键: 7