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

• ChemBase编号: 571254
• 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)NC(Cc1ncccc1)C
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)NC(Cc1ccccn1)C
• InChI: InChI=1S/C24H23N3O4/c1-16(13-17-7-5-6-12-25-17)26-24(28)21-14-18(31-27-21)15-30-23-11-10-22(29-2)19-8-3-4-9-20(19)23/h3-12,14,16H,13,15H2,1-2H3,(H,26,28)
• InChIKey: DFEVUYJGLWGRQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-[1-(pyridin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-[1-(pyridin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(4-methoxy-1-naphthyl)oxy]methyl}-N-[1-methyl-2-(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): 3.3151472
• LogD (pH = 7.4): 3.3578472
• Log P: 3.3584268
• 摩尔折射率: 116.0215 cm^3
• 极化性: 45.501465 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: 3.51
• LOG S: -5.8
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7