6-ethyl-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 724505
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NCC(O)(CC=C)CC=C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCC(CC=C)(CC=C)O
• InChI: InChI=1S/C21H26N2O2/c1-5-10-21(25,11-6-2)14-22-20(24)18-12-15(4)23-19-9-8-16(7-3)13-17(18)19/h5-6,8-9,12-13,25H,1-2,7,10-11,14H2,3-4H3,(H,22,24)
• InChIKey: IPJGOKWVNYCSQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-2-methylquinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-2-methylquinoline-4-carboxamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-6-ethyl-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.218746
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6223867
• LogD (pH = 7.4): 3.6277637
• Log P: 3.627833
• 摩尔折射率: 101.8756 cm^3
• 极化性: 40.050884 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.31
• LOG S: -5.3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7