5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 565091
• 分子式: C25H25N3O4
• 平均质量: 431.4837
• 单一同位素质量: 431.1845063
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)NC(Cc1nc(ccc1)C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)NC(Cc1cccc(n1)C)C
• InChI: InChI=1S/C25H25N3O4/c1-16-7-6-8-18(26-16)13-17(2)27-25(29)22-14-19(32-28-22)15-31-24-12-11-23(30-3)20-9-4-5-10-21(20)24/h4-12,14,17H,13,15H2,1-3H3,(H,27,29)
• InChIKey: WLJMWXAXROQWJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(4-methoxy-1-naphthyl)oxy]methyl}-N-[1-methyl-2-(6-methyl-2-pyridinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.300509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3034499
• LogD (pH = 7.4): 3.4868531
• Log P: 3.4897969
• 摩尔折射率: 120.613 cm^3
• 极化性: 47.266716 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: 4.0
• LOG S: -6.4
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7