N-[1-(2,5-difluorophenyl)cyclopropyl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 836909
• 分子式: C20H16F2N2O2
• 平均质量: 354.3500464
• 单一同位素质量: 354.1179842
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)c2c3c([nH]c(=O)c2)ccc(c3)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)C1(CC1)NC(=O)c1cc(=O)[nH]c2c1cc(C)cc2)F
• InChI: InChI=1S/C20H16F2N2O2/c1-11-2-5-17-13(8-11)14(10-18(25)23-17)19(26)24-20(6-7-20)15-9-12(21)3-4-16(15)22/h2-5,8-10H,6-7H2,1H3,(H,23,25)(H,24,26)
• InChIKey: FUVWNUSTKORRIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.489872
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4175942
• LogD (pH = 7.4): 3.4175916
• Log P: 3.4175947
• 摩尔折射率: 95.1847 cm^3
• 极化性: 34.71668 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 2.71
• LOG S: -4.1
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 3