N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 785055
• 分子式: C17H19FN2O3
• 平均质量: 318.3427632
• 单一同位素质量: 318.1379707
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNC(=O)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C17H19FN2O3/c1-23-10-17(5-2-6-17)16(22)19-9-12-7-11-3-4-13(18)8-14(11)20-15(12)21/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: SDCKGVLYSSUFPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.078626
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7093228
• LogD (pH = 7.4): 1.7093221
• Log P: 1.7093229
• 摩尔折射率: 85.7558 cm^3
• 极化性: 31.768036 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 0.99
• LOG S: -2.37
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 5