2,2,2-trifluoro-1-{4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 639007
• 分子式: C17H17F4N3O2
• 平均质量: 371.3293928
• 单一同位素质量: 371.12568968
• SMILES: C(=O)(C(F)(F)F)N1CCN(Cc2nc3c(c(c2)O)cc(cc3)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCCN(CC1)C(=O)C(F)(F)F
• InChI: InChI=1S/C17H17F4N3O2/c18-11-2-3-14-13(8-11)15(25)9-12(22-14)10-23-4-1-5-24(7-6-23)16(26)17(19,20)21/h2-3,8-9H,1,4-7,10H2,(H,22,25)
• InChIKey: DWXPSWKYWPBJRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-1-{4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2,2,2-trifluoro-1-{4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-1,4-diazepan-1-yl}ethanone
• 别名: 6-fluoro-2-{[4-(trifluoroacetyl)-1,4-diazepan-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.940686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.956311
• LogD (pH = 7.4): 2.2521698
• Log P: 2.259208
• 摩尔折射率: 86.394 cm^3
• 极化性: 33.269592 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.74
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3