6-ethyl-2-methyl-N-[3-(oxolan-3-yl)propyl]quinoline-4-carboxamide

• ChemBase编号: 660970
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NCCCC1COCC1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCCCC1COCC1
• InChI: InChI=1S/C20H26N2O2/c1-3-15-6-7-19-17(12-15)18(11-14(2)22-19)20(23)21-9-4-5-16-8-10-24-13-16/h6-7,11-12,16H,3-5,8-10,13H2,1-2H3,(H,21,23)
• InChIKey: LABYNCIKZHTUKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-N-[3-(oxolan-3-yl)propyl]quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-methyl-N-[3-(oxolan-3-yl)propyl]quinoline-4-carboxamide
• 别名: 6-ethyl-2-methyl-N-[3-(tetrahydro-3-furanyl)propyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.209345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.155422
• LogD (pH = 7.4): 3.1608627
• Log P: 3.1609325
• 摩尔折射率: 96.0826 cm^3
• 极化性: 38.01579 Å^3
• 极化表面积: 51.22 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: 3.0
• LOG S: -4.14
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6