2-(azocan-1-ylmethyl)-4-hydroxyquinoline-6-carboxamide

• ChemBase编号: 672411
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c12c(nc(cc2O)CN2CCCCCCC2)ccc(c1)C(=O)N
• Canonical SMILES: NC(=O)c1ccc2c(c1)c(O)cc(n2)CN1CCCCCCC1
• InChI: InChI=1S/C18H23N3O2/c19-18(23)13-6-7-16-15(10-13)17(22)11-14(20-16)12-21-8-4-2-1-3-5-9-21/h6-7,10-11H,1-5,8-9,12H2,(H2,19,23)(H,20,22)
• InChIKey: CQILECCVJPZZCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azocan-1-ylmethyl)-4-hydroxyquinoline-6-carboxamide
• IUPAC传统名: 2-(azocan-1-ylmethyl)-4-hydroxyquinoline-6-carboxamide
• 别名: 2-(azocan-1-ylmethyl)-4-hydroxyquinoline-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.033668365
• LogD (pH = 7.4): 1.7259103
• Log P: 2.2914035
• 摩尔折射率: 90.4031 cm^3
• 极化性: 35.91252 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.620344

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.77
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3