5-({[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 447746
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNCc1nc2c(c(c1)O)cccc2F)C
• Canonical SMILES: Oc1cc(CNCc2ccc3c(c2)n(C)c(=O)n3C)nc2c1cccc2F
• InChI: InChI=1S/C20H19FN4O2/c1-24-16-7-6-12(8-17(16)25(2)20(24)27)10-22-11-13-9-18(26)14-4-3-5-15(21)19(14)23-13/h3-9,22H,10-11H2,1-2H3,(H,23,26)
• InChIKey: MCEUFXYYZKFMOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-({[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}methyl)-1,3-dimethyl-1,3-benzodiazol-2-one
• 别名: 5-({[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}methyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 9.996768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6913161
• LogD (pH = 7.4): 2.2731974
• Log P: 2.5964932
• 摩尔折射率: 99.6836 cm^3
• 极化性: 39.1104 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.43
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4