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

• ChemBase编号: 593140
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)c1c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)NCCc2nc3c([nH]2)cccc3)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H20N4O/c1-13-6-5-7-15-16(12-14(2)23-20(13)15)21(26)22-11-10-19-24-17-8-3-4-9-18(17)25-19/h3-9,12H,10-11H2,1-2H3,(H,22,26)(H,24,25)
• InChIKey: FQZXEKKKNIBSAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.805645
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9399424
• LogD (pH = 7.4): 3.1670191
• Log P: 3.170919
• 摩尔折射率: 101.1366 cm^3
• 极化性: 40.966908 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: 3.47
• LOG S: -5.79
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4