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

• ChemBase编号: 548001
• 分子式: C19H16ClN3O2
• 平均质量: 353.80224
• 单一同位素质量: 353.09310445
• SMILES: c12c(noc2CCN(C1)C(=O)Cc1ccncc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)Cc1ccncc1
• InChI: InChI=1S/C19H16ClN3O2/c20-15-3-1-14(2-4-15)19-16-12-23(10-7-17(16)25-22-19)18(24)11-13-5-8-21-9-6-13/h1-6,8-9H,7,10-12H2
• InChIKey: COXHRFVKEQMSTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(pyridin-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(pyridin-4-yl)ethanone
• 别名: 3-(4-chlorophenyl)-5-(4-pyridinylacetyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3777344
• LogD (pH = 7.4): 2.4893742
• Log P: 2.4910583
• 摩尔折射率: 95.7454 cm^3
• 极化性: 37.501682 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.96
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3