N-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-N-(propan-2-yl)pyridine-3-carboxamide

• ChemBase编号: 201392
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(c(nc2c(c1)cc(cc2)OC)O)CN(C(=O)c1cnccc1)C(C)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)CN(C(=O)c1cccnc1)C(C)C
• InChI: InChI=1S/C20H21N3O3/c1-13(2)23(20(25)14-5-4-8-21-11-14)12-16-9-15-10-17(26-3)6-7-18(15)22-19(16)24/h4-11,13H,12H2,1-3H3,(H,22,24)
• InChIKey: XXJFHFGJUCFSBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-N-(propan-2-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-N-isopropylpyridine-3-carboxamide

登记号

• PubChem SID: 164257302
• PubChem CID: 1427846

理论计算性质

• Acid pKa: 11.381582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8373287
• LogD (pH = 7.4): 2.8421898
• Log P: 2.8422976
• 摩尔折射率: 99.2318 cm^3
• 极化性: 38.953896 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds