N-[1-(6-methoxynaphthalen-2-yl)ethyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 383925
• 分子式: C24H23N3O4
• 平均质量: 417.45712
• 单一同位素质量: 417.16885623
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NC(c1cc2c(cc(cc2)OC)cc1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(NC(=O)c1noc(c1)COc1ccc(nc1)C)C
• InChI: InChI=1S/C24H23N3O4/c1-15-4-8-21(13-25-15)30-14-22-12-23(27-31-22)24(28)26-16(2)17-5-6-19-11-20(29-3)9-7-18(19)10-17/h4-13,16H,14H2,1-3H3,(H,26,28)
• InChIKey: HQKDMWPIBWONFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-methoxynaphthalen-2-yl)ethyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(6-methoxynaphthalen-2-yl)ethyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-[1-(6-methoxy-2-naphthyl)ethyl]-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.27497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9626
• LogD (pH = 7.4): 3.1678703
• Log P: 3.1713123
• 摩尔折射率: 116.4358 cm^3
• 极化性: 45.416584 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: 4.21
• LOG S: -6.25
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6