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

• ChemBase编号: 496152
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(nc(c(o1)C)CN(Cc1oncc1)C)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1nc(c(o1)C)CN(Cc1ccno1)C
• InChI: InChI=1S/C19H23N3O3/c1-12-9-18(23-5)13(2)8-16(12)19-21-17(14(3)24-19)11-22(4)10-15-6-7-20-25-15/h6-9H,10-11H2,1-5H3
• InChIKey: MLLIDJZWIGAMRD-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}(methyl)(1,2-oxazol-5-ylmethyl)amine
• IUPAC传统名: {[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• 别名: (isoxazol-5-ylmethyl){[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1310859
• LogD (pH = 7.4): 3.0031786
• Log P: 3.0405285
• 摩尔折射率: 107.5169 cm^3
• 极化性: 37.014847 Å^3
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.58
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 6