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

• ChemBase编号: 667893
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c12c(noc1CCN(C2)CC(=O)N)c1c2c(ccc1)cccc2
• Canonical SMILES: NC(=O)CN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C18H17N3O2/c19-17(22)11-21-9-8-16-15(10-21)18(20-23-16)14-7-3-5-12-4-1-2-6-13(12)14/h1-7H,8-11H2,(H2,19,22)
• InChIKey: XASUQQDYOBUWOO-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]acetamide
• IUPAC传统名: 2-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetamide
• 别名: 2-[3-(1-naphthyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.739161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56564784
• LogD (pH = 7.4): 1.6390772
• Log P: 1.7039692
• 摩尔折射率: 88.4614 cm^3
• 极化性: 35.939777 Å^3
• 极化表面积: 72.36 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: 1.6
• LOG S: -2.81
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 3