7-fluoro-2-methyl-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 479749
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)c1c2c(nc(c1)C)cc(cc2)F)C
• Canonical SMILES: Cc1nc2cc(F)ccc2c(c1)C(=O)NC(c1[nH]c2c(n1)cc(cc2)C)C
• InChI: InChI=1S/C21H19FN4O/c1-11-4-7-17-19(8-11)26-20(25-17)13(3)24-21(27)16-9-12(2)23-18-10-14(22)5-6-15(16)18/h4-10,13H,1-3H3,(H,24,27)(H,25,26)
• InChIKey: FVDXTRANCZZNBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]quinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-[1-(5-methyl-1H-benzimidazol-2-yl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.6724825
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3998806
• LogD (pH = 7.4): 3.6411073
• Log P: 3.6453724
• 摩尔折射率: 101.1475 cm^3
• 极化性: 40.551807 Å^3
• 极化表面积: 70.67 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: 3.79
• LOG S: -6.19
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3