5-({[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}methyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 538091
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c12c(nc(cc1O)CNCc1oc(C(=O)NC)cc1)c(cc(c2)C)C
• Canonical SMILES: CNC(=O)c1ccc(o1)CNCc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C19H21N3O3/c1-11-6-12(2)18-15(7-11)16(23)8-13(22-18)9-21-10-14-4-5-17(25-14)19(24)20-3/h4-8,21H,9-10H2,1-3H3,(H,20,24)(H,22,23)
• InChIKey: LNMVFBDTWJGZDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}methyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-({[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}methyl)-N-methylfuran-2-carboxamide
• 别名: 5-({[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}methyl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 10.537066
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6167775
• LogD (pH = 7.4): 2.253535
• Log P: 2.273036
• 摩尔折射率: 95.6245 cm^3
• 极化性: 37.41334 Å^3
• 极化表面积: 87.39 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: 3
• Log P: 2.47
• LOG S: -3.78
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 5