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

• ChemBase编号: 672614
• 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)Cc1cc2c(OCO2)cc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H17FN2O4/c22-15-3-1-2-14(10-15)21-16-11-24(7-6-17(16)28-23-21)20(25)9-13-4-5-18-19(8-13)27-12-26-18/h1-5,8,10H,6-7,9,11-12H2
• InChIKey: LWSUTWWPZFQFMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-(1,3-benzodioxol-5-ylacetyl)-3-(3-fluorophenyl)-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: 38.680508 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: 3.96
• LOG S: -3.74
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 3