N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]quinoline-6-carboxamide

• ChemBase编号: 696019
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(C(=O)c1cc2c(nccc2)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)cccn2)CCc1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1S/C22H22N4O/c1-3-26(12-10-21-24-19-8-6-15(2)13-20(19)25-21)22(27)17-7-9-18-16(14-17)5-4-11-23-18/h4-9,11,13-14H,3,10,12H2,1-2H3,(H,24,25)
• InChIKey: FOIHJOJEHADGLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]quinoline-6-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]quinoline-6-carboxamide
• 别名: N-ethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]quinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.075916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.166752
• LogD (pH = 7.4): 3.609697
• Log P: 3.6200328
• 摩尔折射率: 106.1904 cm^3
• 极化性: 42.88793 Å^3
• 极化表面积: 61.88 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: 3.11
• LOG S: -5.58
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5