N-{[1-(ethoxymethyl)cyclobutyl]methyl}-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 461294
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: c12C(C(=O)NCC3(COCC)CCC3)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: CCOCC1(CCC1)CNC(=O)C1CC(=O)Nc2c1cc(F)cc2
• InChI: InChI=1S/C18H23FN2O3/c1-2-24-11-18(6-3-7-18)10-20-17(23)14-9-16(22)21-15-5-4-12(19)8-13(14)15/h4-5,8,14H,2-3,6-7,9-11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: CDZDNHRADAWFLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-6-fluoro-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.875524
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6211088
• LogD (pH = 7.4): 1.6211087
• Log P: 1.6211089
• 摩尔折射率: 89.5767 cm^3
• 极化性: 33.774673 Å^3
• 极化表面积: 67.43 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: 1.51
• LOG S: -2.93
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6