N-[4-(4-fluoro-3-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]propanamide

• ChemBase编号: 362089
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: c12c(C(c3cc(c(cc3)F)OC)CC(=O)N1)cc(c(c2)NC(=O)CC)C
• Canonical SMILES: CCC(=O)Nc1cc2NC(=O)CC(c2cc1C)c1ccc(c(c1)OC)F
• InChI: InChI=1S/C20H21FN2O3/c1-4-19(24)22-16-10-17-14(7-11(16)2)13(9-20(25)23-17)12-5-6-15(21)18(8-12)26-3/h5-8,10,13H,4,9H2,1-3H3,(H,22,24)(H,23,25)
• InChIKey: GPTGFUFKOKZXRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-fluoro-3-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]propanamide
• IUPAC传统名: N-[4-(4-fluoro-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-quinolin-7-yl]propanamide
• 别名: N-[4-(4-fluoro-3-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.623019
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3741403
• LogD (pH = 7.4): 3.37414
• Log P: 3.3741403
• 摩尔折射率: 100.0402 cm^3
• 极化性: 36.593555 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.72
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4