N-{3-methyl-1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-oxobutan-2-yl}acetamide

• ChemBase编号: 785246
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c12c(noc2CCN(C(=O)C(NC(=O)C)C(C)C)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(=O)NC(C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2)C(C)C
• InChI: InChI=1S/C23H25N3O3/c1-14(2)21(24-15(3)27)23(28)26-12-11-20-19(13-26)22(25-29-20)18-10-6-8-16-7-4-5-9-17(16)18/h4-10,14,21H,11-13H2,1-3H3,(H,24,27)
• InChIKey: ASDOCKIOGDFUFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.557448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6107988
• LogD (pH = 7.4): 2.6107965
• Log P: 2.610799
• 摩尔折射率: 111.1188 cm^3
• 极化性: 44.884197 Å^3
• 极化表面积: 75.44 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: 2.62
• LOG S: -3.48
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3