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

• ChemBase编号: 764269
• 分子式: C21H17FN2O4
• 平均质量: 380.3690832
• 单一同位素质量: 380.11723525
• SMILES: c12c(noc2CCN(C1)C(=O)Cc1ccc(F)cc1)c1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H17FN2O4/c22-15-4-1-13(2-5-15)9-20(25)24-8-7-17-16(11-24)21(23-28-17)14-3-6-18-19(10-14)27-12-26-18/h1-6,10H,7-9,11-12H2
• InChIKey: UYIBTXSWXTWFKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8706212
• LogD (pH = 7.4): 2.8706214
• Log P: 2.8706214
• 摩尔折射率: 99.0808 cm^3
• 极化性: 38.67831 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 4.0
• LOG S: -3.75
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 3