7-fluoro-2-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]quinoline-4-carboxamide

• ChemBase编号: 569663
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C)C
• InChI: InChI=1S/C20H20FN3O3/c1-11-6-17(16-4-3-14(21)8-18(16)22-11)20(25)23-19-10-26-9-13(19)7-15-5-12(2)24-27-15/h3-6,8,13,19H,7,9-10H2,1-2H3,(H,23,25)/t13-,19+/m1/s1
• InChIKey: KTYWPTSEOMHNTO-YJYMSZOUSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]quinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.099415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.696979
• LogD (pH = 7.4): 1.6982051
• Log P: 1.6982207
• 摩尔折射率: 97.5498 cm^3
• 极化性: 37.73298 Å^3
• 极化表面积: 77.25 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: 1.8
• LOG S: -3.43
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4