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

• ChemBase编号: 416519
• 分子式: C17H17FN6O2
• 平均质量: 356.3542832
• 单一同位素质量: 356.13970203
• SMILES: c12c(noc1CCN(C2)C(=O)CCCn1nnnc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C17H17FN6O2/c18-13-4-1-3-12(9-13)17-14-10-23(8-6-15(14)26-20-17)16(25)5-2-7-24-11-19-21-22-24/h1,3-4,9,11H,2,5-8,10H2
• InChIKey: IAUMCAIDIPYJFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: 3-(3-fluorophenyl)-5-[4-(1H-tetrazol-1-yl)butanoyl]-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): 0.9927624
• LogD (pH = 7.4): 0.99276274
• Log P: 0.9927628
• 摩尔折射率: 105.0219 cm^3
• 极化性: 35.01544 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.5
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5