5,6,7-trimethoxy-3-[(2-methylpyrrolidin-1-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 847501
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1C(CCC1)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN1CCCC1C)c(=O)[nH]2
• InChI: InChI=1S/C18H24N2O4/c1-11-6-5-7-20(11)10-12-8-13-14(19-18(12)21)9-15(22-2)17(24-4)16(13)23-3/h8-9,11H,5-7,10H2,1-4H3,(H,19,21)
• InChIKey: YMLAODYXHOEIAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6,7-trimethoxy-3-[(2-methylpyrrolidin-1-yl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 5,6,7-trimethoxy-3-[(2-methylpyrrolidin-1-yl)methyl]-1H-quinolin-2-one
• 别名: 5,6,7-trimethoxy-3-[(2-methylpyrrolidin-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.366695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2061775
• LogD (pH = 7.4): 0.5178143
• Log P: 1.7700269
• 摩尔折射率: 94.4872 cm^3
• 极化性: 35.56363 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.19
• 极化表面积: 63.79 Å^2
• 可自由旋转的化学键: 5