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

• ChemBase编号: 767928
• 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)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccc(cc1OC)C)CC
• InChI: InChI=1S/C17H22N2O4/c1-5-19(6-2)17(20)13-10-23-16(18-13)11-22-14-8-7-12(3)9-15(14)21-4/h7-10H,5-6,11H2,1-4H3
• InChIKey: KSPXNOHTNKTPMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N,N-diethyl-2-[(2-methoxy-4-methylphenoxy)methyl]-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): 2.3083143
• LogD (pH = 7.4): 2.3083143
• Log P: 2.3083143
• 摩尔折射率: 86.6716 cm^3
• 极化性: 32.939354 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: 1.67
• LOG S: -2.53
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4