N-(2,3-dihydro-1H-inden-2-yl)-8-fluoro-N-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 680087
• 分子式: C20H17FN2O2
• 平均质量: 336.3595832
• 单一同位素质量: 336.12740601
• SMILES: c1(C(=O)N(C2Cc3c(C2)cccc3)C)c(=O)c2c([nH]c1)c(F)ccc2
• Canonical SMILES: CN(C(=O)c1c[nH]c2c(c1=O)cccc2F)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H17FN2O2/c1-23(14-9-12-5-2-3-6-13(12)10-14)20(25)16-11-22-18-15(19(16)24)7-4-8-17(18)21/h2-8,11,14H,9-10H2,1H3,(H,22,24)
• InChIKey: AZOPSTRPGIDCGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-8-fluoro-N-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-8-fluoro-N-methyl-4-oxo-1H-quinoline-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-8-fluoro-N-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.069794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.422093
• LogD (pH = 7.4): 2.9802456
• Log P: 3.4330745
• 摩尔折射率: 95.2724 cm^3
• 极化性: 35.010254 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.89
• LOG S: -4.97
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 2