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

• ChemBase编号: 337627
• 分子式: C22H17N3O3
• 平均质量: 371.38868
• 单一同位素质量: 371.12699142
• SMILES: c12c(noc2CCN(C(=O)c2c[nH]c(=O)cc2)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C22H17N3O3/c26-20-9-8-15(12-23-20)22(27)25-11-10-19-18(13-25)21(24-28-19)17-7-3-5-14-4-1-2-6-16(14)17/h1-9,12H,10-11,13H2,(H,23,26)
• InChIKey: UJEJLBIBKLSWPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9350804
• LogD (pH = 7.4): 1.9348344
• Log P: 1.9350845
• 摩尔折射率: 106.2266 cm^3
• 极化性: 41.829185 Å^3
• 极化表面积: 75.44 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: 1.12
• LOG S: -2.86
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 2