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

• ChemBase编号: 627464
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)NC1CCC1
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)NC1CCC1
• InChI: InChI=1S/C20H20N2O4/c1-24-16-7-5-13-6-8-17(10-14(13)9-16)25-12-19-22-18(11-26-19)20(23)21-15-3-2-4-15/h5-11,15H,2-4,12H2,1H3,(H,21,23)
• InChIKey: SJGSJDZAIICVAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.33686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7572107
• LogD (pH = 7.4): 2.7572064
• Log P: 2.757211
• 摩尔折射率: 95.4989 cm^3
• 极化性: 37.90933 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.62
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5