2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-N-(prop-2-en-1-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 325301
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c1(nc(oc1)COc1cc2c(ccc(c2)OC)cc1)C(=O)N(CC=C)C
• Canonical SMILES: C=CCN(C(=O)c1coc(n1)COc1ccc2c(c1)cc(cc2)OC)C
• InChI: InChI=1S/C20H20N2O4/c1-4-9-22(2)20(23)18-12-26-19(21-18)13-25-17-8-6-14-5-7-16(24-3)10-15(14)11-17/h4-8,10-12H,1,9,13H2,2-3H3
• InChIKey: PALIIFJTVMYBCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-N-(prop-2-en-1-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-N-(prop-2-en-1-yl)-1,3-oxazole-4-carboxamide
• 别名: N-allyl-2-{[(7-methoxy-2-naphthyl)oxy]methyl}-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.8020036
• LogD (pH = 7.4): 2.8020036
• Log P: 2.8020036
• 摩尔折射率: 97.7461 cm^3
• 极化性: 38.39471 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
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 1.61
• LOG S: -3.14
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0