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

• ChemBase编号: 648541
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCCNC(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C21H26N4O/c1-5-19-22-10-12-25(19)11-6-9-23-21(26)20-15(3)16(4)24-18-8-7-14(2)13-17(18)20/h7-8,10,12-13H,5-6,9,11H2,1-4H3,(H,23,26)
• InChIKey: MPBUDQYHCSLVIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.525065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.146138
• LogD (pH = 7.4): 2.9557219
• Log P: 3.153917
• 摩尔折射率: 104.5018 cm^3
• 极化性: 40.62417 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