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

• ChemBase编号: 575153
• 分子式: C17H17ClN4O
• 平均质量: 328.79608
• 单一同位素质量: 328.10908886
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN(Cc1ncncc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)Cl)Cc1ccncn1
• InChI: InChI=1S/C17H17ClN4O/c1-12-16(10-22(2)9-15-6-7-19-11-20-15)21-17(23-12)13-4-3-5-14(18)8-13/h3-8,11H,9-10H2,1-2H3
• InChIKey: HYAUSUFDWMOGIJ-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}(methyl)(pyrimidin-4-ylmethyl)amine
• IUPAC传统名: {[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine
• 别名: 1-[2-(3-chlorophenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.289139
• LogD (pH = 7.4): 2.641822
• Log P: 2.6488168
• 摩尔折射率: 100.5987 cm^3
• 极化性: 35.06282 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.89
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5