6-fluoro-2-({[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]amino}methyl)quinolin-4-ol

• ChemBase编号: 583147
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: c12c(nc(cc1O)CN[C@@H]1[C@H](Cc3onc(c3)C)COC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H20FN3O3/c1-11-4-15(26-23-11)5-12-9-25-10-18(12)21-8-14-7-19(24)16-6-13(20)2-3-17(16)22-14/h2-4,6-7,12,18,21H,5,8-10H2,1H3,(H,22,24)/t12-,18+/m1/s1
• InChIKey: JGVVYAFJIONUHK-XIKOKIGWSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-({[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-({[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]amino}methyl)quinolin-4-ol
• 别名: 6-fluoro-2-[({(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}amino)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.000059
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3290525
• LogD (pH = 7.4): 1.3416713
• Log P: 1.8287896
• 摩尔折射率: 93.6899 cm^3
• 极化性: 37.01115 Å^3
• 极化表面积: 80.41 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: 6
• 质子供体: 2
• Log P: 2.09
• LOG S: -2.58
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 5