N-[4-(2-fluoro-5-methylphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-N-methylacetamide

• ChemBase编号: 823007
• 分子式: C19H19FN2O2
• 平均质量: 326.3647632
• 单一同位素质量: 326.14305608
• SMILES: C1(c2c(NC(=O)C1)cc(N(C(=O)C)C)cc2)c1c(ccc(c1)C)F
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1cc(C)ccc1F)N(C(=O)C)C
• InChI: InChI=1S/C19H19FN2O2/c1-11-4-7-17(20)16(8-11)15-10-19(24)21-18-9-13(5-6-14(15)18)22(3)12(2)23/h4-9,15H,10H2,1-3H3,(H,21,24)
• InChIKey: KJBALTGQHVRXRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluoro-5-methylphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-N-methylacetamide
• IUPAC传统名: N-[4-(2-fluoro-5-methylphenyl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-N-methylacetamide
• 别名: N-[4-(2-fluoro-5-methylphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.512801
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6953416
• LogD (pH = 7.4): 2.6953413
• Log P: 2.6953416
• 摩尔折射率: 92.066 cm^3
• 极化性: 34.05668 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.68
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2