2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-[(5-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 476326
• 分子式: C22H20N4O4
• 平均质量: 404.4186
• 单一同位素质量: 404.14845514
• SMILES: c1(nc(oc1)COc1cc2c(ccc(c2)OC)cc1)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C22H20N4O4/c1-14-9-24-17(10-23-14)11-25-22(27)20-12-30-21(26-20)13-29-19-6-4-15-3-5-18(28-2)7-16(15)8-19/h3-10,12H,11,13H2,1-2H3,(H,25,27)
• InChIKey: WBGIUHNBJVHNKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-[(5-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-[(5-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-{[(7-methoxy-2-naphthyl)oxy]methyl}-N-[(5-methyl-2-pyrazinyl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.038113
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3490328
• LogD (pH = 7.4): 1.349039
• Log P: 1.349048
• 摩尔折射率: 108.0548 cm^3
• 极化性: 42.68355 Å^3
• 极化表面积: 99.37 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: 7
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.98
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 6