N-(2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)acetamide

• ChemBase编号: 341771
• 分子式: C14H16FN3O2
• 平均质量: 277.2941432
• 单一同位素质量: 277.12265499
• SMILES: c12c(nc(cc1O)CNCCNC(=O)C)ccc(c2)F
• Canonical SMILES: CC(=O)NCCNCc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C14H16FN3O2/c1-9(19)17-5-4-16-8-11-7-14(20)12-6-10(15)2-3-13(12)18-11/h2-3,6-7,16H,4-5,8H2,1H3,(H,17,19)(H,18,20)
• InChIKey: NBSCSEGWFISMQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.979487
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3483615
• LogD (pH = 7.4): 0.26410806
• Log P: 0.6317206
• 摩尔折射率: 72.296 cm^3
• 极化性: 29.140411 Å^3
• 极化表面积: 74.25 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: 0.84
• LOG S: -1.94
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5