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

• ChemBase编号: 677648
• 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(CCC)C
• Canonical SMILES: CCCN(C(=O)c1coc(n1)COc1ccc(cc1OC)C)C
• InChI: InChI=1S/C17H22N2O4/c1-5-8-19(3)17(20)13-10-23-16(18-13)11-22-14-7-6-12(2)9-15(14)21-4/h6-7,9-10H,5,8,11H2,1-4H3
• InChIKey: QBRVLYMGDHYZGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-methylphenoxymethyl)-N-methyl-N-propyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-methoxy-4-methylphenoxymethyl)-N-methyl-N-propyl-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-methoxy-4-methylphenoxy)methyl]-N-methyl-N-propyl-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): 2.4740288
• LogD (pH = 7.4): 2.4740288
• Log P: 2.4740288
• 摩尔折射率: 86.447 cm^3
• 极化性: 32.93937 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: 0.98
• LOG S: -2.36
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7