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

• ChemBase编号: 708758
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: c1(nc2c(n1CC)cccc2)CCNC(=O)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: CCn1c(CCNC(=O)c2cc(C)nc3c2ccc(c3)F)nc2c1cccc2
• InChI: InChI=1S/C22H21FN4O/c1-3-27-20-7-5-4-6-18(20)26-21(27)10-11-24-22(28)17-12-14(2)25-19-13-15(23)8-9-16(17)19/h4-9,12-13H,3,10-11H2,1-2H3,(H,24,28)
• InChIKey: RPINCQFULJXECM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.042992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2123299
• LogD (pH = 7.4): 3.3780632
• Log P: 3.3806834
• 摩尔折射率: 105.9571 cm^3
• 极化性: 42.395866 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.21
• LOG S: -6.65
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5