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

• ChemBase编号: 691238
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)NCC(C)C
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)NCC(C)C
• InChI: InChI=1S/C20H22N2O4/c1-13(2)10-21-20(23)18-11-26-19(22-18)12-25-17-7-5-14-4-6-16(24-3)8-15(14)9-17/h4-9,11,13H,10,12H2,1-3H3,(H,21,23)
• InChIKey: UKFIVNMFHVXUDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.214615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0913808
• LogD (pH = 7.4): 3.0913749
• Log P: 3.0913808
• 摩尔折射率: 97.4309 cm^3
• 极化性: 38.63644 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: 4.0
• LOG S: -4.61
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5