N-[1-(2,4-difluorophenyl)ethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 569617
• 分子式: C19H16F2N2O2
• 平均质量: 342.3393464
• 单一同位素质量: 342.1179842
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)NC(c1c(cc(cc1)F)F)C
• Canonical SMILES: Fc1ccc(c(c1)F)C(NC(=O)c1cc(=O)n(c2c1cccc2)C)C
• InChI: InChI=1S/C19H16F2N2O2/c1-11(13-8-7-12(20)9-16(13)21)22-19(25)15-10-18(24)23(2)17-6-4-3-5-14(15)17/h3-11H,1-2H3,(H,22,25)
• InChIKey: WQMQWVJFGRCWBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-difluorophenyl)ethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)ethyl]-1-methyl-2-oxoquinoline-4-carboxamide
• 别名: N-[1-(2,4-difluorophenyl)ethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.649182
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7954807
• LogD (pH = 7.4): 2.795481
• Log P: 2.795481
• 摩尔折射率: 90.5774 cm^3
• 极化性: 33.6741 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.06
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 3