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

• ChemBase编号: 791915
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c12c(noc2CCN(C1)C(C(=O)NC(C)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(NC(=O)C(N1CCc2c(C1)c(no2)c1cccc2c1cccc2)C)C
• InChI: InChI=1S/C22H25N3O2/c1-14(2)23-22(26)15(3)25-12-11-20-19(13-25)21(24-27-20)18-10-6-8-16-7-4-5-9-17(16)18/h4-10,14-15H,11-13H2,1-3H3,(H,23,26)
• InChIKey: HQNOBMWXNCOGLA-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]-N-(propan-2-yl)propanamide
• IUPAC传统名: N-isopropyl-2-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propanamide
• 别名: N-isopropyl-2-[3-(1-naphthyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.239557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5963966
• LogD (pH = 7.4): 3.0685751
• Log P: 3.2697926
• 摩尔折射率: 107.0194 cm^3
• 极化性: 43.32554 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.86
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4