2-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-oxo-N-(propan-2-yl)acetamide

• ChemBase编号: 432234
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12c(noc2CCN(C(=O)C(=O)NC(C)C)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(NC(=O)C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2)C
• InChI: InChI=1S/C21H21N3O3/c1-13(2)22-20(25)21(26)24-11-10-18-17(12-24)19(23-27-18)16-9-5-7-14-6-3-4-8-15(14)16/h3-9,13H,10-12H2,1-2H3,(H,22,25)
• InChIKey: CFRVOOHYELRIDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-oxo-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-oxoacetamide
• 别名: N-isopropyl-2-[3-(1-naphthyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.807213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4095333
• LogD (pH = 7.4): 2.409532
• Log P: 2.4095335
• 摩尔折射率: 102.507 cm^3
• 极化性: 41.194534 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.47
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3