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

• ChemBase编号: 468282
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c12c(noc2CCN(C1)C(=O)Cn1nnnc1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1cccc2c1cccc2)Cn1cnnn1
• InChI: InChI=1S/C19H16N6O2/c26-18(11-25-12-20-22-23-25)24-9-8-17-16(10-24)19(21-27-17)15-7-3-5-13-4-1-2-6-14(13)15/h1-7,12H,8-11H2
• InChIKey: BGSHSDHBHRIYON-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-1,2,3,4-tetrazol-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-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 3-(1-naphthyl)-5-(1H-tetrazol-1-ylacetyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3138634
• LogD (pH = 7.4): 1.3138636
• Log P: 1.3138636
• 摩尔折射率: 111.8013 cm^3
• 极化性: 39.105717 Å^3
• 极化表面积: 89.94 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: 7
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.47
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 3