5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-methyl-N-(2-methylprop-2-en-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 862230
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)N(CC(=C)C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)N(CC(=C)C)C
• InChI: InChI=1S/C21H22N2O4/c1-14(2)12-23(3)21(24)18-11-15(27-22-18)13-26-20-10-9-19(25-4)16-7-5-6-8-17(16)20/h5-11H,1,12-13H2,2-4H3
• InChIKey: NLPFGWKXSUNHSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-methyl-N-(2-methylprop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-methyl-N-(2-methylprop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-{[(4-methoxy-1-naphthyl)oxy]methyl}-N-methyl-N-(2-methylprop-2-en-1-yl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3148534
• LogD (pH = 7.4): 3.3148534
• Log P: 3.3148534
• 摩尔折射率: 103.3112 cm^3
• 极化性: 40.24815 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: 2.44
• LOG S: -3.96
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7