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

• ChemBase编号: 364927
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c12c(noc2CCN(C1)C(=O)CN1CCNCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1cccc2c1cccc2)CN1CCNCC1
• InChI: InChI=1S/C22H24N4O2/c27-21(15-25-12-9-23-10-13-25)26-11-8-20-19(14-26)22(24-28-20)18-7-3-5-16-4-1-2-6-17(16)18/h1-7,23H,8-15H2
• InChIKey: NJOPQYFNKTZCFT-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-(piperazin-1-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-(piperazin-1-yl)ethanone
• 别名: 3-(1-naphthyl)-5-(piperazin-1-ylacetyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4084008
• LogD (pH = 7.4): 0.09308413
• Log P: 1.615393
• 摩尔折射率: 109.0102 cm^3
• 极化性: 44.18614 Å^3
• 极化表面积: 61.61 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: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.04
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 3