N-cyclopentyl-N'-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]butanediamide

• ChemBase编号: 829530
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNC(=O)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(NCc1cc2ccc(cc2[nH]c1=O)F)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C19H22FN3O3/c20-14-6-5-12-9-13(19(26)23-16(12)10-14)11-21-17(24)7-8-18(25)22-15-3-1-2-4-15/h5-6,9-10,15H,1-4,7-8,11H2,(H,21,24)(H,22,25)(H,23,26)
• InChIKey: NQKWSZFARJCDIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]butanediamide
• IUPAC传统名: N-cyclopentyl-N'-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]succinamide
• 别名: N-cyclopentyl-N'-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 13.083037
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1628864
• LogD (pH = 7.4): 1.1628857
• Log P: 1.1628865
• 摩尔折射率: 96.7541 cm^3
• 极化性: 35.974487 Å^3
• 极化表面积: 87.3 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: 3
• Log P: 0.9
• LOG S: -2.59
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 6