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

• ChemBase编号: 704501
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(C(=O)N(CCCc2n(ccn2)C)C)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N(CCCc1nccn1C)C
• InChI: InChI=1S/C21H26N4O/c1-5-16-8-9-19-17(14-16)18(13-15(2)23-19)21(26)25(4)11-6-7-20-22-10-12-24(20)3/h8-10,12-14H,5-7,11H2,1-4H3
• InChIKey: AVJDFYKEGPNGJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N,2-dimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N,2-dimethyl-N-[3-(1-methylimidazol-2-yl)propyl]quinoline-4-carboxamide
• 别名: 6-ethyl-N,2-dimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.208135
• LogD (pH = 7.4): 2.908157
• Log P: 2.9467726
• 摩尔折射率: 104.3303 cm^3
• 极化性: 40.69981 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.51
• LOG S: -3.9
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6