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

• ChemBase编号: 725951
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c1(nc(c(o1)C)CN(CC(=O)OC)C)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COC(=O)CN(Cc1nc(oc1C)c1ccc(c(c1C)C)OC)C
• InChI: InChI=1S/C18H24N2O4/c1-11-12(2)16(22-5)8-7-14(11)18-19-15(13(3)24-18)9-20(4)10-17(21)23-6/h7-8H,9-10H2,1-6H3
• InChIKey: QIRLUSWBMIDMKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)acetate
• IUPAC传统名: methyl 2-({[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)acetate
• 别名: methyl N-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylglycinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.513947
• LogD (pH = 7.4): 2.6532865
• Log P: 2.6553862
• 摩尔折射率: 102.4385 cm^3
• 极化性: 35.89249 Å^3
• 极化表面积: 64.8 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: 6
• 质子供体: 0
• Log P: 3.91
• LOG S: -3.96
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7