6-fluoro-4-hydroxy-N-methyl-N-[2-(morpholin-4-yl)propyl]quinoline-3-carboxamide

• ChemBase编号: 578698
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(C(=O)N(CC(N2CCOCC2)C)C)c(c2c(nc1)ccc(c2)F)O
• Canonical SMILES: CC(N1CCOCC1)CN(C(=O)c1cnc2c(c1O)cc(cc2)F)C
• InChI: InChI=1S/C18H22FN3O3/c1-12(22-5-7-25-8-6-22)11-21(2)18(24)15-10-20-16-4-3-13(19)9-14(16)17(15)23/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,20,23)
• InChIKey: PPIIIGYBLGNCPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-hydroxy-N-methyl-N-[2-(morpholin-4-yl)propyl]quinoline-3-carboxamide
• IUPAC传统名: 6-fluoro-4-hydroxy-N-methyl-N-[2-(morpholin-4-yl)propyl]quinoline-3-carboxamide
• 别名: 6-fluoro-4-hydroxy-N-methyl-N-(2-morpholin-4-ylpropyl)quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.889361
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2846428
• LogD (pH = 7.4): 2.0678077
• Log P: 2.1347487
• 摩尔折射率: 92.5608 cm^3
• 极化性: 36.27288 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.68
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4