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

• ChemBase编号: 538238
• 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)NCc1n(ccn1)C
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)NCc1nccn1C
• InChI: InChI=1S/C21H20N4O4/c1-25-8-7-22-19(25)11-23-21(26)18-12-29-20(24-18)13-28-17-6-4-14-3-5-16(27-2)9-15(14)10-17/h3-10,12H,11,13H2,1-2H3,(H,23,26)
• InChIKey: IKTDAJIXDWLLGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.131167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.198079
• LogD (pH = 7.4): 1.732018
• Log P: 1.7499233
• 摩尔折射率: 105.4778 cm^3
• 极化性: 41.289368 Å^3

Provided by Chembridge

• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.72