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

• ChemBase编号: 451198
• 分子式: C22H19N3O4
• 平均质量: 389.40396
• 单一同位素质量: 389.1375561
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)NCc1ncccc1
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H19N3O4/c1-27-20-9-10-21(18-8-3-2-7-17(18)20)28-14-16-12-19(25-29-16)22(26)24-13-15-6-4-5-11-23-15/h2-12H,13-14H2,1H3,(H,24,26)
• InChIKey: PQIDYRJWKYLOQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.040243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.68687
• LogD (pH = 7.4): 2.704599
• Log P: 2.704839
• 摩尔折射率: 106.9033 cm^3
• 极化性: 41.817276 Å^3
• 极化表面积: 86.48 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: 1
• Log P: 3.07
• LOG S: -5.57
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6