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

• ChemBase编号: 592434
• 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)NC(C)(C)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C17H22N2O4/c1-11-6-7-13(14(8-11)21-5)22-10-15-18-12(9-23-15)16(20)19-17(2,3)4/h6-9H,10H2,1-5H3,(H,19,20)
• InChIKey: KCJDHAJBMQBLFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.471225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4249818
• LogD (pH = 7.4): 2.4249787
• Log P: 2.424982
• 摩尔折射率: 86.0833 cm^3
• 极化性: 32.939457 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.06
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5