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

• ChemBase编号: 471300
• 分子式: C23H19N3O2
• 平均质量: 369.41586
• 单一同位素质量: 369.14772686
• SMILES: c12c(noc2CCN(C1)C(=O)Cc1ccncc1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1cccc2c1cccc2)Cc1ccncc1
• InChI: InChI=1S/C23H19N3O2/c27-22(14-16-8-11-24-12-9-16)26-13-10-21-20(15-26)23(25-28-21)19-7-3-5-17-4-1-2-6-18(17)19/h1-9,11-12H,10,13-15H2
• InChIKey: GOSHTLJVTDXXSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(pyridin-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(pyridin-4-yl)ethanone
• 别名: 3-(1-naphthyl)-5-(4-pyridinylacetyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7631664
• LogD (pH = 7.4): 2.8748062
• Log P: 2.8764904
• 摩尔折射率: 107.3908 cm^3
• 极化性: 43.19792 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 3.9
• LOG S: -4.21
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3