N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-8-fluoroquinoline-2-carboxamide

• ChemBase编号: 611926
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: n1c2c([nH]c1CCNC(=O)c1nc3c(F)cccc3cc1)ccc(c2C)C
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCCc1[nH]c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C21H19FN4O/c1-12-6-8-16-19(13(12)2)26-18(24-16)10-11-23-21(27)17-9-7-14-4-3-5-15(22)20(14)25-17/h3-9H,10-11H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: SRVBDUFCQJAAQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-8-fluoroquinoline-2-carboxamide
• IUPAC传统名: N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-8-fluoroquinoline-2-carboxamide
• 别名: N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]-8-fluoro-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.580216
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4355705
• LogD (pH = 7.4): 4.060502
• Log P: 4.0815225
• 摩尔折射率: 101.4307 cm^3
• 极化性: 40.56241 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.75
• LOG S: -6.15
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4