8-{3-[(diethylamino)methyl]-4-methoxyphenyl}-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 426678
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c12c(C(c3cc(c(cc3)OC)CN(CC)CC)CC(=O)N1)cc1c(c2)OCO1
• Canonical SMILES: CCN(Cc1cc(ccc1OC)C1CC(=O)Nc2c1cc1OCOc1c2)CC
• InChI: InChI=1S/C22H26N2O4/c1-4-24(5-2)12-15-8-14(6-7-19(15)26-3)16-10-22(25)23-18-11-21-20(9-17(16)18)27-13-28-21/h6-9,11,16H,4-5,10,12-13H2,1-3H3,(H,23,25)
• InChIKey: IIRTZJNQIHJBNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-[(diethylamino)methyl]-4-methoxyphenyl}-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 8-{3-[(diethylamino)methyl]-4-methoxyphenyl}-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 8-{3-[(diethylamino)methyl]-4-methoxyphenyl}-7,8-dihydro[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 13.779628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08970581
• LogD (pH = 7.4): 1.8163304
• Log P: 3.0580168
• 摩尔折射率: 109.0995 cm^3
• 极化性: 41.619987 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.48
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6