7-chloro-4-hydroxy-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]quinoline-3-carboxamide

• ChemBase编号: 654673
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: c1(c(c2c(nc1)cc(cc2)Cl)O)C(=O)NCCCn1c(ncc1)C
• Canonical SMILES: Clc1ccc2c(c1)ncc(c2O)C(=O)NCCCn1ccnc1C
• InChI: InChI=1S/C17H17ClN4O2/c1-11-19-6-8-22(11)7-2-5-20-17(24)14-10-21-15-9-12(18)3-4-13(15)16(14)23/h3-4,6,8-10H,2,5,7H2,1H3,(H,20,24)(H,21,23)
• InChIKey: ISSYYNWAQOQWRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-hydroxy-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]quinoline-3-carboxamide
• IUPAC传统名: 7-chloro-4-hydroxy-N-[3-(2-methylimidazol-1-yl)propyl]quinoline-3-carboxamide
• 别名: 7-chloro-4-hydroxy-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.133787
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2285904
• LogD (pH = 7.4): 1.8589888
• Log P: 2.2456477
• 摩尔折射率: 91.9867 cm^3
• 极化性: 35.955597 Å^3
• 极化表面积: 80.04 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: 4
• 质子供体: 2
• Log P: 3.52
• LOG S: -4.72
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5