2-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-6-fluoro-1,4-dihydroquinolin-4-one

• ChemBase编号: 491476
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: c12c(=O)cc([nH]c1ccc(c2)F)CN1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1cc(=O)c2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H20FN3O3/c1-11(22)21-5-4-20(9-14(23)10-21)8-13-7-17(24)15-6-12(18)2-3-16(15)19-13/h2-3,6-7,14,23H,4-5,8-10H2,1H3,(H,19,24)
• InChIKey: ABTIAHXCDVXIKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-6-fluoro-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-6-fluoro-1H-quinolin-4-one
• 别名: 2-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-6-fluoro-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 9.905327
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.62947667
• LogD (pH = 7.4): 0.34825054
• Log P: 0.40022016
• 摩尔折射率: 90.6085 cm^3
• 极化性: 33.15175 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.86
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 2