2-(2-methoxy-4-methylphenoxymethyl)-N,N-dimethyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 396979
• 分子式: C15H18N2O4
• 平均质量: 290.31442
• 单一同位素质量: 290.12665707
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)N(C)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N(C)C
• InChI: InChI=1S/C15H18N2O4/c1-10-5-6-12(13(7-10)19-4)20-9-14-16-11(8-21-14)15(18)17(2)3/h5-8H,9H2,1-4H3
• InChIKey: ZFMOUPPJKIHOQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-methylphenoxymethyl)-N,N-dimethyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-methoxy-4-methylphenoxymethyl)-N,N-dimethyl-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-methoxy-4-methylphenoxy)methyl]-N,N-dimethyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5946984
• LogD (pH = 7.4): 1.5946984
• Log P: 1.5946984
• 摩尔折射率: 77.1744 cm^3
• 极化性: 29.274012 Å^3
• 极化表面积: 64.8 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: 0.61
• LOG S: -2.22
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4