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

• ChemBase编号: 829753
• 分子式: C16H14ClF3N2O2
• 平均质量: 358.7427696
• 单一同位素质量: 358.06959004
• SMILES: c12c(noc1CCN(C2)C(=O)CCC(F)(F)F)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C16H14ClF3N2O2/c17-11-3-1-10(2-4-11)15-12-9-22(8-6-13(12)24-21-15)14(23)5-7-16(18,19)20/h1-4H,5-9H2
• InChIKey: XAPJOVMQPYMJHC-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]-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4,4,4-trifluorobutan-1-one
• 别名: 3-(4-chlorophenyl)-5-(4,4,4-trifluorobutanoyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2096565
• LogD (pH = 7.4): 3.209657
• Log P: 3.209657
• 摩尔折射率: 83.1916 cm^3
• 极化性: 31.822582 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -4.66
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3