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

• ChemBase编号: 585647
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1(nc(oc1)COc1cc2c(ccc(c2)OC)cc1)C(=O)NC(C)(C)C
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C20H22N2O4/c1-20(2,3)22-19(23)17-11-26-18(21-17)12-25-16-8-6-13-5-7-15(24-4)9-14(13)10-16/h5-11H,12H2,1-4H3,(H,22,23)
• InChIKey: MIEQFALSXYSHRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.471229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9010372
• LogD (pH = 7.4): 2.901034
• Log P: 2.9010372
• 摩尔折射率: 97.4923 cm^3
• 极化性: 38.63641 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: 3.78
• LOG S: -4.66
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5