3-(3-fluorophenyl)-5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 476690
• 分子式: C19H15FN2O4S
• 平均质量: 386.3968032
• 单一同位素质量: 386.07365619
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1Cc2c(noc2CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C19H15FN2O4S/c20-12-3-1-2-11(8-12)16-13-9-22(5-4-14(13)26-21-16)19(23)18-17-15(10-27-18)24-6-7-25-17/h1-3,8,10H,4-7,9H2
• InChIKey: PWHISZNTRMDCAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(3-fluorophenyl)-5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-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): 2.693236
• LogD (pH = 7.4): 2.6932364
• Log P: 2.6932364
• 摩尔折射率: 97.1098 cm^3
• 极化性: 37.199543 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.24
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 2