N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 359612
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1c(=O)[nH]c2c(c1)ccc(c2)F)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C19H21FN4O2/c1-11(2)17-21-6-7-24(17)12(3)18(25)22-10-14-8-13-4-5-15(20)9-16(13)23-19(14)26/h4-9,11-12H,10H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: ULZUYLOZAZAUJH-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]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-2-(2-isopropylimidazol-1-yl)propanamide
• 别名: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.94639
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.33102
• LogD (pH = 7.4): 2.149094
• Log P: 2.2817204
• 摩尔折射率: 98.2151 cm^3
• 极化性: 36.27125 Å^3
• 极化表面积: 76.02 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: 1.25
• LOG S: -2.87
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5