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

• ChemBase编号: 847078
• 分子式: C19H18FN3O4
• 平均质量: 371.3623232
• 单一同位素质量: 371.12813429
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1c[nH]c2c(c1=O)cccc2F
• InChI: InChI=1S/C19H18FN3O4/c1-10-5-12(27-23-10)6-11-8-26-9-16(11)22-19(25)14-7-21-17-13(18(14)24)3-2-4-15(17)20/h2-5,7,11,16H,6,8-9H2,1H3,(H,21,24)(H,22,25)/t11-,16+/m1/s1
• InChIKey: JCCMASKUUJCGHL-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 8-fluoro-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-oxo-1H-quinoline-3-carboxamide
• 别名: 8-fluoro-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.1281304
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.30591
• LogD (pH = 7.4): 0.89630574
• Log P: 1.3155402
• 摩尔折射率: 96.8158 cm^3
• 极化性: 35.42189 Å^3
• 极化表面积: 93.46 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: 2
• Log P: 1.69
• LOG S: -3.35
• 极化表面积: 97.22 Å^2
• 可自由旋转的化学键: 4