N-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-2-methoxy-N-(propan-2-yl)benzamide

• ChemBase编号: 198736
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: C(=O)(N(Cc1c(nc2c(c1)cc(cc2)OC)O)C(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)CN(C(=O)c1ccccc1OC)C(C)C
• InChI: InChI=1S/C22H24N2O4/c1-14(2)24(22(26)18-7-5-6-8-20(18)28-4)13-16-11-15-12-17(27-3)9-10-19(15)23-21(16)25/h5-12,14H,13H2,1-4H3,(H,23,25)
• InChIKey: UKSCCHXFINIZJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-2-methoxy-N-(propan-2-yl)benzamide
• IUPAC传统名: N-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-N-isopropyl-2-methoxybenzamide

登记号

• PubChem SID: 164254646
• PubChem CID: 4330297

理论计算性质

• Acid pKa: 11.381582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.902233
• LogD (pH = 7.4): 3.9022532
• Log P: 3.9022987
• 摩尔折射率: 107.8519 cm^3
• 极化性: 42.370758 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers (4:1)
• 分类: Derivatives & analogs of Natural Compounds