N-[(2-hydroxy-7-methoxyquinolin-3-yl)methyl]-N,3-dimethylbutanamide

• ChemBase编号: 201804
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)O)CN(C(=O)CC(C)C)C
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)CC(C)C)C)O
• InChI: InChI=1S/C17H22N2O3/c1-11(2)7-16(20)19(3)10-13-8-12-5-6-14(22-4)9-15(12)18-17(13)21/h5-6,8-9,11H,7,10H2,1-4H3,(H,18,21)
• InChIKey: YWHXFBGNIDYBHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-hydroxy-7-methoxyquinolin-3-yl)methyl]-N,3-dimethylbutanamide
• IUPAC传统名: N-[(2-hydroxy-7-methoxyquinolin-3-yl)methyl]-N,3-dimethylbutanamide

登记号

• PubChem SID: 164257714
• PubChem CID: 3725585

理论计算性质

• Acid pKa: 11.172695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8644211
• LogD (pH = 7.4): 2.8644621
• Log P: 2.864536
• 摩尔折射率: 85.3273 cm^3
• 极化性: 34.158585 Å^3
• 极化表面积: 62.66 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 (1:1)
• 分类: Derivatives & analogs of Natural Compounds