1-(2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)imidazolidin-2-one

• ChemBase编号: 573216
• 分子式: C15H17FN4O2
• 平均质量: 304.3194832
• 单一同位素质量: 304.13355402
• SMILES: C1(=O)N(CCN1)CCNCc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCCN1CCNC1=O
• InChI: InChI=1S/C15H17FN4O2/c16-10-1-2-13-12(7-10)14(21)8-11(19-13)9-17-3-5-20-6-4-18-15(20)22/h1-2,7-8,17H,3-6,9H2,(H,18,22)(H,19,21)
• InChIKey: PQUHAIKPGYEAOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)imidazolidin-2-one
• 别名: 1-(2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.981962
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4329717
• LogD (pH = 7.4): 0.18977144
• Log P: 0.57400227
• 摩尔折射率: 78.7971 cm^3
• 极化性: 31.40208 Å^3
• 极化表面积: 77.49 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: 4
• 质子供体: 3
• Log P: 1.6
• LOG S: -2.79
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 5