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

• ChemBase编号: 372746
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: c1(nc(oc1)COc1cc2c(ccc(c2)OC)cc1)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1coc(n1)COc1ccc2c(c1)cc(cc2)OC
• InChI: InChI=1S/C19H18N2O4/c1-3-8-20-19(22)17-11-25-18(21-17)12-24-16-7-5-13-4-6-15(23-2)9-14(13)10-16/h3-7,9-11H,1,8,12H2,2H3,(H,20,22)
• InChIKey: SQCANWZDKWMCFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.220142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5783274
• LogD (pH = 7.4): 2.5783217
• Log P: 2.5783274
• 摩尔折射率: 92.8494 cm^3
• 极化性: 36.55351 Å^3
• 极化表面积: 73.59 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: 1
• Log P: 3.31
• LOG S: -4.11
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6