1-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 792147
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: c12nc(cc(c1cccc2F)O)CN1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)Cc1cc(O)c2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C16H18FN3O2/c1-10-8-18-15(22)5-6-20(10)9-11-7-14(21)12-3-2-4-13(17)16(12)19-11/h2-4,7,10H,5-6,8-9H2,1H3,(H,18,22)(H,19,21)
• InChIKey: VPPFJGPTOJSZDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one
• 别名: 1-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 9.968563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40052804
• LogD (pH = 7.4): 1.322836
• Log P: 1.3696853
• 摩尔折射率: 80.1498 cm^3
• 极化性: 32.099476 Å^3
• 极化表面积: 65.46 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: 0.93
• LOG S: -2.21
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2