8-hydroxy-5,7-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]quinoline-2-carboxamide

• ChemBase编号: 488633
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c12nc(C(=O)NCC3CN(CC3)C)ccc1c(cc(c2O)C)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1ccc2c(n1)c(O)c(cc2C)C
• InChI: InChI=1S/C18H23N3O2/c1-11-8-12(2)17(22)16-14(11)4-5-15(20-16)18(23)19-9-13-6-7-21(3)10-13/h4-5,8,13,22H,6-7,9-10H2,1-3H3,(H,19,23)
• InChIKey: BQZRBBARYADOEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-hydroxy-5,7-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]quinoline-2-carboxamide
• IUPAC传统名: 8-hydroxy-5,7-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]quinoline-2-carboxamide
• 别名: 8-hydroxy-5,7-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]quinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.719876
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.79550856
• LogD (pH = 7.4): 0.8016032
• Log P: 2.0120661
• 摩尔折射率: 91.215 cm^3
• 极化性: 35.769276 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 2.28
• LOG S: -2.85
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3