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

• ChemBase编号: 537419
• 分子式: C19H21ClN2O2
• 平均质量: 344.83524
• 单一同位素质量: 344.1291556
• SMILES: c12c(c(C(=O)NCC(O)(CC=C)CC=C)cc(n1)C)ccc(c2)Cl
• Canonical SMILES: C=CCC(CNC(=O)c1cc(C)nc2c1ccc(c2)Cl)(CC=C)O
• InChI: InChI=1S/C19H21ClN2O2/c1-4-8-19(24,9-5-2)12-21-18(23)16-10-13(3)22-17-11-14(20)6-7-15(16)17/h4-7,10-11,24H,1-2,8-9,12H2,3H3,(H,21,23)
• InChIKey: DJDSFVWHARXYSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-2-methylquinoline-4-carboxamide
• IUPAC传统名: 7-chloro-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)-7-chloro-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.196611
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.273263
• LogD (pH = 7.4): 3.2738795
• Log P: 3.2738874
• 摩尔折射率: 97.0382 cm^3
• 极化性: 38.27817 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.06
• LOG S: -5.05
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7