N-cyclohexyl-3-{[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}propanamide

• ChemBase编号: 854167
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c12c(c(cc(n1)CNCCC(=O)NC1CCCCC1)O)cccc2F
• Canonical SMILES: O=C(NC1CCCCC1)CCNCc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H24FN3O2/c20-16-8-4-7-15-17(24)11-14(23-19(15)16)12-21-10-9-18(25)22-13-5-2-1-3-6-13/h4,7-8,11,13,21H,1-3,5-6,9-10,12H2,(H,22,25)(H,23,24)
• InChIKey: JSHJSIHYQFVVLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}propanamide
• IUPAC传统名: N-cyclohexyl-3-{[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}propanamide
• 别名: N~1~-cyclohexyl-N~3~-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 10.014049
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.44849083
• LogD (pH = 7.4): 2.1012688
• Log P: 2.5408578
• 摩尔折射率: 93.4195 cm^3
• 极化性: 37.618458 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.05
• LOG S: -4.32
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6