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

• ChemBase编号: 790903
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(nc(c(o1)C)CN(Cc1ncncc1)C)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN(Cc1ccncn1)C
• InChI: InChI=1S/C20H24N4O2/c1-13-14(2)19(25-5)7-6-17(13)20-23-18(15(3)26-20)11-24(4)10-16-8-9-21-12-22-16/h6-9,12H,10-11H2,1-5H3
• InChIKey: VULPBRFUHVUCDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine
• IUPAC传统名: {[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine
• 别名: 1-[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-(pyrimidin-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5512087
• LogD (pH = 7.4): 2.9068618
• Log P: 2.9139435
• 摩尔折射率: 112.3395 cm^3
• 极化性: 39.242462 Å^3
• 极化表面积: 64.28 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: 2.98
• LOG S: -3.31
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6