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

• ChemBase编号: 604722
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c12c(noc2CCN(C(=O)C(NC(=O)C)CO)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: OCC(C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2)NC(=O)C
• InChI: InChI=1S/C21H21N3O4/c1-13(26)22-18(12-25)21(27)24-10-9-19-17(11-24)20(23-28-19)16-8-4-6-14-5-2-3-7-15(14)16/h2-8,18,25H,9-12H2,1H3,(H,22,26)
• InChIKey: QVGGHQPXTHHOPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-hydroxy-1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-oxopropan-2-yl}acetamide
• IUPAC传统名: N-{3-hydroxy-1-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-oxopropan-2-yl}acetamide
• 别名: N-{1-(hydroxymethyl)-2-[3-(1-naphthyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-2-oxoethyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.013134
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6763936
• LogD (pH = 7.4): 0.67638457
• Log P: 0.676394
• 摩尔折射率: 103.6669 cm^3
• 极化性: 41.801365 Å^3
• 极化表面积: 95.67 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: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.44
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 4