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

• ChemBase编号: 751828
• 分子式: C18H18ClN5O2
• 平均质量: 371.82082
• 单一同位素质量: 371.11490252
• SMILES: c12c(noc1CCN(C2)CC(=O)Nc1cn(nc1)C)c1ccc(cc1)Cl
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCc2c(C1)c(no2)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H18ClN5O2/c1-23-9-14(8-20-23)21-17(25)11-24-7-6-16-15(10-24)18(22-26-16)12-2-4-13(19)5-3-12/h2-5,8-9H,6-7,10-11H2,1H3,(H,21,25)
• InChIKey: VKCPUFOVSHQGIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.434585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2772385
• LogD (pH = 7.4): 1.9655286
• Log P: 1.9876418
• 摩尔折射率: 112.1745 cm^3
• 极化性: 38.427902 Å^3
• 极化表面积: 76.19 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: 1.88
• LOG S: -3.52
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4