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

• ChemBase编号: 705716
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NCCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCCNC(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C20H24N4O/c1-4-18-21-10-12-24(18)11-6-9-22-20(25)17-13-15(3)23-19-14(2)7-5-8-16(17)19/h5,7-8,10,12-13H,4,6,9,11H2,1-3H3,(H,22,25)
• InChIKey: HOHZCNDFEQICSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.270909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6417465
• LogD (pH = 7.4): 2.4424164
• Log P: 2.6404955
• 摩尔折射率: 99.4606 cm^3
• 极化性: 38.86025 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: 2.59
• LOG S: -3.87
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6