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

• ChemBase编号: 418443
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c12c(noc2CCN(C1)C(=O)Cn1ncnc1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1cccc2c1cccc2)Cn1cncn1
• InChI: InChI=1S/C20H17N5O2/c26-19(11-25-13-21-12-22-25)24-9-8-18-17(10-24)20(23-27-18)16-7-3-5-14-4-1-2-6-15(14)16/h1-7,12-13H,8-11H2
• InChIKey: MVMNPYRKYUDRMG-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-(1H-1,2,4-triazol-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-(1,2,4-triazol-1-yl)ethanone
• 别名: 3-(1-naphthyl)-5-(1H-1,2,4-triazol-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: 0
• LogD (pH = 5.5): 1.6755334
• LogD (pH = 7.4): 1.6757356
• Log P: 1.6757382
• 摩尔折射率: 112.4022 cm^3
• 极化性: 39.974915 Å^3
• 极化表面积: 77.05 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: 6
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.93
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3