2-(2-methoxy-4-methylphenoxymethyl)-N-methyl-N-(2-methylprop-2-en-1-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 656309
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)N(CC(=C)C)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N(CC(=C)C)C
• InChI: InChI=1S/C18H22N2O4/c1-12(2)9-20(4)18(21)14-10-24-17(19-14)11-23-15-7-6-13(3)8-16(15)22-5/h6-8,10H,1,9,11H2,2-5H3
• InChIKey: QRWYDOXEVLQPSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-methylphenoxymethyl)-N-methyl-N-(2-methylprop-2-en-1-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-methoxy-4-methylphenoxymethyl)-N-methyl-N-(2-methylprop-2-en-1-yl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-methoxy-4-methylphenoxy)methyl]-N-methyl-N-(2-methyl-2-propen-1-yl)-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): 2.5693095
• LogD (pH = 7.4): 2.5693095
• Log P: 2.5693095
• 摩尔折射率: 90.6191 cm^3
• 极化性: 34.528366 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: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.67
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6