6-fluoro-2-oxo-N-(oxolan-2-ylmethyl)-N-propyl-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 398940
• 分子式: C18H21FN2O3
• 平均质量: 332.3693432
• 单一同位素质量: 332.15362076
• SMILES: c1(C(=O)N(CC2OCCC2)CCC)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: CCCN(C(=O)c1cc(=O)[nH]c2c1cc(F)cc2)CC1CCCO1
• InChI: InChI=1S/C18H21FN2O3/c1-2-7-21(11-13-4-3-8-24-13)18(23)15-10-17(22)20-16-6-5-12(19)9-14(15)16/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,20,22)
• InChIKey: IGTZCRMCDTVREZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-oxo-N-(oxolan-2-ylmethyl)-N-propyl-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-2-oxo-N-(oxolan-2-ylmethyl)-N-propyl-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-2-oxo-N-propyl-N-(tetrahydrofuran-2-ylmethyl)-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.561284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1692595
• LogD (pH = 7.4): 2.16926
• Log P: 2.1692603
• 摩尔折射率: 90.6377 cm^3
• 极化性: 33.593105 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.13
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5