2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(1,3-thiazol-2-yl)acetamide

• ChemBase编号: 649478
• 分子式: C17H15FN4O2S
• 平均质量: 358.3900032
• 单一同位素质量: 358.08997496
• SMILES: c12c(noc1CCN(C2)CC(=O)Nc1nccs1)c1cc(F)ccc1
• Canonical SMILES: O=C(Nc1nccs1)CN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C17H15FN4O2S/c18-12-3-1-2-11(8-12)16-13-9-22(6-4-14(13)24-21-16)10-15(23)20-17-19-5-7-25-17/h1-3,5,7-8H,4,6,9-10H2,(H,19,20,23)
• InChIKey: QNQLNTCQUYJGFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(1,3-thiazol-2-yl)acetamide
• IUPAC传统名: 2-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(1,3-thiazol-2-yl)acetamide
• 别名: 2-[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N-1,3-thiazol-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 10.615085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.064172
• LogD (pH = 7.4): 2.4337173
• Log P: 2.4414818
• 摩尔折射率: 93.3644 cm^3
• 极化性: 35.470577 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.85
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4