8-[5-(1H-1,2,4-triazol-5-ylsulfanyl)furan-2-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 465789
• 分子式: C16H12N4O4S
• 平均质量: 356.35588
• 单一同位素质量: 356.05792588
• SMILES: c12c(C(c3oc(Sc4ncn[nH]4)cc3)CC(=O)N1)cc1c(c2)OCO1
• Canonical SMILES: O=C1Nc2cc3OCOc3cc2C(C1)c1ccc(o1)Sc1ncn[nH]1
• InChI: InChI=1S/C16H12N4O4S/c21-14-4-9(8-3-12-13(23-7-22-12)5-10(8)19-14)11-1-2-15(24-11)25-16-17-6-18-20-16/h1-3,5-6,9H,4,7H2,(H,19,21)(H,17,18,20)
• InChIKey: RKFVSTWWOFOLLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(1H-1,2,4-triazol-5-ylsulfanyl)furan-2-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 8-[5-(2H-1,2,4-triazol-3-ylsulfanyl)furan-2-yl]-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 8-[5-(1H-1,2,4-triazol-5-ylthio)-2-furyl]-7,8-dihydro[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 6.9399714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.107815
• LogD (pH = 7.4): 1.5632118
• Log P: 2.1229231
• 摩尔折射率: 91.3365 cm^3
• 极化性: 33.941185 Å^3
• 极化表面积: 102.27 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: 6
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.68
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 3