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

• ChemBase编号: 844798
• 分子式: C24H23N3O4
• 平均质量: 417.45712
• 单一同位素质量: 417.16885623
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)NCCc1ncccc1C
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)NCCc1ncccc1C
• InChI: InChI=1S/C24H23N3O4/c1-16-6-5-12-25-20(16)11-13-26-24(28)21-14-17(31-27-21)15-30-23-10-9-22(29-2)18-7-3-4-8-19(18)23/h3-10,12,14H,11,13,15H2,1-2H3,(H,26,28)
• InChIKey: PYOLDGUGMSCSPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.175859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3240974
• LogD (pH = 7.4): 3.453318
• Log P: 3.4552732
• 摩尔折射率: 116.6439 cm^3
• 极化性: 45.42484 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.65
• LOG S: -6.32
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7