7-fluoro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 659644
• 分子式: C20H17FN2O2
• 平均质量: 336.3595832
• 单一同位素质量: 336.12740601
• SMILES: C(=O)(N[C@@H]1c2c(C[C@@H]1O)cccc2)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: O[C@H]1Cc2c([C@H]1NC(=O)c1cc(C)nc3c1ccc(c3)F)cccc2
• InChI: InChI=1S/C20H17FN2O2/c1-11-8-16(15-7-6-13(21)10-17(15)22-11)20(25)23-19-14-5-3-2-4-12(14)9-18(19)24/h2-8,10,18-19,24H,9H2,1H3,(H,23,25)/t18-,19+/m0/s1
• InChIKey: DGZAQXSJLPCHCW-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylquinoline-4-carboxamide
• 别名: 7-fluoro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.288764
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6718702
• LogD (pH = 7.4): 2.6730673
• Log P: 2.6730826
• 摩尔折射率: 92.3172 cm^3
• 极化性: 36.192406 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.9
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2