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

• ChemBase编号: 452361
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: c12c(noc2CCN(C1)C(=O)CC1=CCCCC1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1F)CC1=CCCCC1
• InChI: InChI=1S/C20H21FN2O2/c21-17-9-5-4-8-15(17)20-16-13-23(11-10-18(16)25-22-20)19(24)12-14-6-2-1-3-7-14/h4-6,8-9H,1-3,7,10-13H2
• InChIKey: QNYCQJVVLURCIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-(1-cyclohexen-1-ylacetyl)-3-(2-fluorophenyl)-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): 3.309572
• LogD (pH = 7.4): 3.3095722
• Log P: 3.3095722
• 摩尔折射率: 95.2193 cm^3
• 极化性: 36.680706 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.74
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3