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

• ChemBase编号: 358772
• 分子式: C24H20N2O3
• 平均质量: 384.4272
• 单一同位素质量: 384.14739251
• SMILES: c12c(noc2CCN(C1)C(=O)c1cc(c(cc1)O)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C24H20N2O3/c1-15-13-17(9-10-21(15)27)24(28)26-12-11-22-20(14-26)23(25-29-22)19-8-4-6-16-5-2-3-7-18(16)19/h2-10,13,27H,11-12,14H2,1H3
• InChIKey: UPOJUYICGQNKQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]phenol
• IUPAC传统名: 2-methyl-4-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]phenol
• 别名: 2-methyl-4-{[3-(1-naphthyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.824834
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.323649
• LogD (pH = 7.4): 4.3079233
• Log P: 4.3238535
• 摩尔折射率: 112.5184 cm^3
• 极化性: 44.390762 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.08
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2