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

• ChemBase编号: 505289
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)NC(c1ncc[nH]1)C
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)NC(c1ncc[nH]1)C
• InChI: InChI=1S/C21H20N4O4/c1-13(20-22-7-8-23-20)24-21(26)18-11-29-19(25-18)12-28-17-6-4-14-3-5-16(27-2)9-15(14)10-17/h3-11,13H,12H2,1-2H3,(H,22,23)(H,24,26)
• InChIKey: IFORESHYGZVTLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.078543
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4995799
• LogD (pH = 7.4): 2.0736077
• Log P: 2.0950115
• 摩尔折射率: 105.075 cm^3
• 极化性: 41.36906 Å^3
• 极化表面积: 102.27 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: 6
• 质子供体: 2
• Log P: 1.11
• LOG S: -3.0
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 7