{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine

• ChemBase编号: 652379
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(nc(c(o1)C)CN(Cc1oncc1)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN(Cc1ccno1)C
• InChI: InChI=1S/C19H23N3O4/c1-12-17(23-4)7-6-15(18(12)24-5)19-21-16(13(2)25-19)11-22(3)10-14-8-9-20-26-14/h6-9H,10-11H2,1-5H3
• InChIKey: BMSCAJKANTVDLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• IUPAC传统名: {[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• 别名: 1-[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]-N-(isoxazol-5-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4723028
• LogD (pH = 7.4): 2.3332307
• Log P: 2.369436
• 摩尔折射率: 108.9389 cm^3
• 极化性: 37.786293 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: 2.55
• LOG S: -2.98
• 极化表面积: 73.76 Å^2
• 可自由旋转的化学键: 7