N-(1H-1,3-benzodiazol-2-ylmethyl)-6-ethyl-N,2-dimethylquinoline-4-carboxamide

• ChemBase编号: 679777
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(C(=O)N(Cc2nc3c([nH]2)cccc3)C)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H22N4O/c1-4-15-9-10-18-16(12-15)17(11-14(2)23-18)22(27)26(3)13-21-24-19-7-5-6-8-20(19)25-21/h5-12H,4,13H2,1-3H3,(H,24,25)
• InChIKey: FKFYOHLNQIYXQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-6-ethyl-N,2-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-6-ethyl-N,2-dimethylquinoline-4-carboxamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-6-ethyl-N,2-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.469118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4728084
• LogD (pH = 7.4): 3.6002228
• Log P: 3.602151
• 摩尔折射率: 105.9349 cm^3
• 极化性: 42.810352 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 3.37
• LOG S: -5.8
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4