5-(4-methylbenzoyl)-3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 403370
• 分子式: C24H20N2O2
• 平均质量: 368.4278
• 单一同位素质量: 368.15247789
• SMILES: c12c(noc2CCN(C1)C(=O)c1ccc(cc1)C)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C24H20N2O2/c1-16-9-11-18(12-10-16)24(27)26-14-13-22-21(15-26)23(25-28-22)20-8-4-6-17-5-2-3-7-19(17)20/h2-12H,13-15H2,1H3
• InChIKey: ZCHSYXJJKMPJKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylbenzoyl)-3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(4-methylbenzoyl)-3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(4-methylbenzoyl)-3-(1-naphthyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

Provided by Chembridge

• Log P: 3.48
• LOG S: -4.86
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 110.5375 cm^3
• 极化性: 43.82885 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.6274185
• LogD (pH = 7.4): 4.6274185
• Log P: 4.6274185