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

• ChemBase编号: 667907
• 分子式: C17H17NO4
• 平均质量: 299.32118
• 单一同位素质量: 299.11575803
• SMILES: c12c(C(c3oc(cc3)CCC)CC(=O)N1)cc1c(c2)OCO1
• Canonical SMILES: CCCc1ccc(o1)C1CC(=O)Nc2c1cc1OCOc1c2
• InChI: InChI=1S/C17H17NO4/c1-2-3-10-4-5-14(22-10)12-7-17(19)18-13-8-16-15(6-11(12)13)20-9-21-16/h4-6,8,12H,2-3,7,9H2,1H3,(H,18,19)
• InChIKey: DAICMBKXSHGCOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.754492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7096207
• LogD (pH = 7.4): 2.7096205
• Log P: 2.7096207
• 摩尔折射率: 81.339 cm^3
• 极化性: 30.711435 Å^3
• 极化表面积: 60.7 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: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.15
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 3