5-({[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}methyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 609863
• 分子式: C17H16FN3O3
• 平均质量: 329.3256432
• 单一同位素质量: 329.11756961
• SMILES: c1(oc(cc1)CNCc1nc2c(c(c1)O)cc(cc2)F)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CNCc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C17H16FN3O3/c1-19-17(23)16-5-3-12(24-16)9-20-8-11-7-15(22)13-6-10(18)2-4-14(13)21-11/h2-7,20H,8-9H2,1H3,(H,19,23)(H,21,22)
• InChIKey: FLGHKHPOPZXYHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.942195
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.76910424
• LogD (pH = 7.4): 1.3697644
• Log P: 1.388895
• 摩尔折射率: 85.7585 cm^3
• 极化性: 33.56323 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: 1.63
• LOG S: -2.99
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 5