N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2,6,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 564634
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c12c(nc(cc1C(=O)NCCCn1c(ncc1)CC)C)c(cc(c2)C)C
• Canonical SMILES: CCc1nccn1CCCNC(=O)c1cc(C)nc2c1cc(C)cc2C
• InChI: InChI=1S/C21H26N4O/c1-5-19-22-8-10-25(19)9-6-7-23-21(26)18-13-16(4)24-20-15(3)11-14(2)12-17(18)20/h8,10-13H,5-7,9H2,1-4H3,(H,23,26)
• InChIKey: GQDRBTWQTLYLBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2,6,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[3-(2-ethylimidazol-1-yl)propyl]-2,6,8-trimethylquinoline-4-carboxamide
• 别名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2,6,8-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.397325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1538253
• LogD (pH = 7.4): 2.9558208
• Log P: 3.153917
• 摩尔折射率: 104.5018 cm^3
• 极化性: 40.624928 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.36
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6