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

• ChemBase编号: 506536
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)NCC(C)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NCC(C)C
• InChI: InChI=1S/C17H22N2O4/c1-11(2)8-18-17(20)13-9-23-16(19-13)10-22-14-6-5-12(3)7-15(14)21-4/h5-7,9,11H,8,10H2,1-4H3,(H,18,20)
• InChIKey: YTIPXVZQIXWFSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.214611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6153255
• LogD (pH = 7.4): 2.6153195
• Log P: 2.6153255
• 摩尔折射率: 86.0219 cm^3
• 极化性: 32.939484 Å^3
• 极化表面积: 73.59 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: 1
• Log P: 3.02
• LOG S: -4.07
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5