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

• ChemBase编号: 518677
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCNC(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C20H24N4O/c1-5-18-21-8-10-24(18)11-9-22-20(25)19-14(3)15(4)23-17-7-6-13(2)12-16(17)19/h6-8,10,12H,5,9,11H2,1-4H3,(H,22,25)
• InChIKey: FUJHPJHOMWTNIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.504039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.087753
• LogD (pH = 7.4): 2.8988645
• Log P: 3.0939572
• 摩尔折射率: 99.6364 cm^3
• 极化性: 38.779083 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.07
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5