6-fluoro-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 499054
• 分子式: C20H17FN4O2
• 平均质量: 364.3729832
• 单一同位素质量: 364.13355402
• SMILES: c1(C(=O)N(Cc2nc3c([nH]2)c(ccc3)C)C)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N(Cc1[nH]c2c(n1)cccc2C)C
• InChI: InChI=1S/C20H17FN4O2/c1-11-4-3-5-16-19(11)24-17(22-16)10-25(2)20(27)14-9-18(26)23-15-7-6-12(21)8-13(14)15/h3-9H,10H2,1-2H3,(H,22,24)(H,23,26)
• InChIKey: ATHOXRONUGVLOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-methyl-N-[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.845266
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1217582
• LogD (pH = 7.4): 2.4616907
• Log P: 2.46866
• 摩尔折射率: 101.0017 cm^3
• 极化性: 38.203247 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.06
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3