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

• ChemBase编号: 462885
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)C)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)c1cn(C)c2c(c1=O)cc(cc2)C)C
• InChI: InChI=1S/C21H19FN4O2/c1-12-4-7-18-14(8-12)20(27)15(10-25(18)2)21(28)26(3)11-19-23-16-6-5-13(22)9-17(16)24-19/h4-10H,11H2,1-3H3,(H,23,24)
• InChIKey: JQFAIIFUVATPHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N,1,6-trimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N,1,6-trimethyl-4-oxoquinoline-3-carboxamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N,1,6-trimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.068995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.603808
• LogD (pH = 7.4): 2.751174
• Log P: 2.753536
• 摩尔折射率: 105.0511 cm^3
• 极化性: 39.969143 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.31
• LOG S: -3.08
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3