6-fluoro-2-{[2-(2-methoxyethyl)morpholin-4-yl]methyl}quinolin-4-ol

• ChemBase编号: 436250
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: c12c(nc(cc1O)CN1CC(OCC1)CCOC)ccc(c2)F
• Canonical SMILES: COCCC1OCCN(C1)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C17H21FN2O3/c1-22-6-4-14-11-20(5-7-23-14)10-13-9-17(21)15-8-12(18)2-3-16(15)19-13/h2-3,8-9,14H,4-7,10-11H2,1H3,(H,19,21)
• InChIKey: CYRSZYHYMCUQEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{[2-(2-methoxyethyl)morpholin-4-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-{[2-(2-methoxyethyl)morpholin-4-yl]methyl}quinolin-4-ol
• 别名: 6-fluoro-2-{[2-(2-methoxyethyl)morpholin-4-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.940697
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5346708
• LogD (pH = 7.4): 1.8398618
• Log P: 1.8471566
• 摩尔折射率: 84.8507 cm^3
• 极化性: 34.11117 Å^3
• 极化表面积: 54.82 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -1.9
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5