2,2-dimethyl-6-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3,4-dihydro-2H-pyran-4-one

• ChemBase编号: 559252
• 分子式: C24H22N2O4
• 平均质量: 402.44248
• 单一同位素质量: 402.15795719
• SMILES: c12c(noc2CCN(C(=O)C2=CC(=O)CC(O2)(C)C)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C24H22N2O4/c1-24(2)13-16(27)12-21(29-24)23(28)26-11-10-20-19(14-26)22(25-30-20)18-9-5-7-15-6-3-4-8-17(15)18/h3-9,12H,10-11,13-14H2,1-2H3
• InChIKey: LHXVQBVBYZELFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.380043
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0015423
• LogD (pH = 7.4): 3.001543
• Log P: 3.001543
• 摩尔折射率: 114.2561 cm^3
• 极化性: 45.304226 Å^3
• 极化表面积: 72.64 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: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.35
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 2