5-({[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}methyl)-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 657504
• 分子式: C18H18ClN3O3
• 平均质量: 359.80682
• 单一同位素质量: 359.10366913
• SMILES: c1(C(=O)N(C)C)oc(cc1)CNCc1nc2c(c(c1)O)cccc2Cl
• Canonical SMILES: O=C(c1ccc(o1)CNCc1cc(O)c2c(n1)c(Cl)ccc2)N(C)C
• InChI: InChI=1S/C18H18ClN3O3/c1-22(2)18(24)16-7-6-12(25-16)10-20-9-11-8-15(23)13-4-3-5-14(19)17(13)21-11/h3-8,20H,9-10H2,1-2H3,(H,21,23)
• InChIKey: KHTSUTDXVPMMAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}methyl)-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-({[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}methyl)-N,N-dimethylfuran-2-carboxamide
• 别名: 5-({[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}methyl)-N,N-dimethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 9.902452
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4652392
• LogD (pH = 7.4): 2.055169
• Log P: 2.0739138
• 摩尔折射率: 95.2436 cm^3
• 极化性: 37.62516 Å^3
• 极化表面积: 78.6 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: 2
• Log P: 2.18
• LOG S: -3.69
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5