N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 560249
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c12C(C(=O)NCCCn3c(ncc3)CC)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: CCc1nccn1CCCNC(=O)C1CC(=O)Nc2c1cc(F)cc2
• InChI: InChI=1S/C18H21FN4O2/c1-2-16-20-7-9-23(16)8-3-6-21-18(25)14-11-17(24)22-15-5-4-12(19)10-13(14)15/h4-5,7,9-10,14H,2-3,6,8,11H2,1H3,(H,21,25)(H,22,24)
• InChIKey: MRBLPLHWSGGPNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[3-(2-ethylimidazol-1-yl)propyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.8643875
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.094813555
• LogD (pH = 7.4): 0.8912608
• Log P: 1.089286
• 摩尔折射率: 93.2346 cm^3
• 极化性: 34.614933 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.35
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6