2,6,8-trimethyl-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]quinoline-4-carboxamide

• ChemBase编号: 481335
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c12c(nc(cc1C(=O)NCCCn1c(ncc1)C)C)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)NCCCn1ccnc1C
• InChI: InChI=1S/C20H24N4O/c1-13-10-14(2)19-17(11-13)18(12-15(3)23-19)20(25)22-6-5-8-24-9-7-21-16(24)4/h7,9-12H,5-6,8H2,1-4H3,(H,22,25)
• InChIKey: BWKOCYVGOJAFLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6,8-trimethyl-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]quinoline-4-carboxamide
• IUPAC传统名: 2,6,8-trimethyl-N-[3-(2-methylimidazol-1-yl)propyl]quinoline-4-carboxamide
• 别名: 2,6,8-trimethyl-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-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): 1.4348824
• LogD (pH = 7.4): 2.208336
• Log P: 2.453381
• 摩尔折射率: 99.8749 cm^3
• 极化性: 38.780376 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: 2.52
• LOG S: -3.81
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5