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

• ChemBase编号: 399253
• 分子式: C24H20N2O3
• 平均质量: 384.4272
• 单一同位素质量: 384.14739251
• SMILES: c12c(noc2CCN(C(=O)c2c(c(ccc2)C)O)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(c1cccc(c1O)C)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C24H20N2O3/c1-15-6-4-11-19(23(15)27)24(28)26-13-12-21-20(14-26)22(25-29-21)18-10-5-8-16-7-2-3-9-17(16)18/h2-11,27H,12-14H2,1H3
• InChIKey: VCZZZFGWUPBOFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.39
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2

JChem

• 质子供体: 1
• LogD (pH = 5.5): 4.973467
• LogD (pH = 7.4): 4.944204
• Log P: 4.9738536
• 摩尔折射率: 112.5184 cm^3
• 极化性: 44.39349 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
• Acid pKa: 8.547697
• 质子受体: 3