2-{[(cyclopropylmethyl)(2-methoxyethyl)amino]methyl}-6-fluoroquinolin-4-ol

• ChemBase编号: 361080
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: c12c(nc(cc1O)CN(CC1CC1)CCOC)ccc(c2)F
• Canonical SMILES: COCCN(Cc1cc(O)c2c(n1)ccc(c2)F)CC1CC1
• InChI: InChI=1S/C17H21FN2O2/c1-22-7-6-20(10-12-2-3-12)11-14-9-17(21)15-8-13(18)4-5-16(15)19-14/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,19,21)
• InChIKey: BAINAGRYJPRWIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(cyclopropylmethyl)(2-methoxyethyl)amino]methyl}-6-fluoroquinolin-4-ol
• IUPAC传统名: 2-{[(cyclopropylmethyl)(2-methoxyethyl)amino]methyl}-6-fluoroquinolin-4-ol
• 别名: 2-{[(cyclopropylmethyl)(2-methoxyethyl)amino]methyl}-6-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.993641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59166193
• LogD (pH = 7.4): 2.2647996
• Log P: 2.7265074
• 摩尔折射率: 83.1826 cm^3
• 极化性: 33.41123 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.44
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7