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

• ChemBase编号: 789303
• 分子式: C20H18N2O4S
• 平均质量: 382.43292
• 单一同位素质量: 382.09872807
• SMILES: c12c(noc1CCN(C2)Cc1cc(sc1)C(=O)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18N2O4S/c1-12(23)19-6-13(10-27-19)8-22-5-4-16-15(9-22)20(21-26-16)14-2-3-17-18(7-14)25-11-24-17/h2-3,6-7,10H,4-5,8-9,11H2,1H3
• InChIKey: GSNIVKLXDJYCOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.91375
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9296358
• LogD (pH = 7.4): 2.8221567
• Log P: 2.8616874
• 摩尔折射率: 101.7766 cm^3
• 极化性: 39.81174 Å^3
• 极化表面积: 64.8 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: 6
• 质子供体: 0
• Log P: 2.95
• LOG S: -2.43
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4