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

• ChemBase编号: 200858
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c(nc2c(c1)cc(cc2)OC)O)CN(C(=O)c1cnccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cccnc1)Cc1cc2cc(OC)ccc2nc1O
• InChI: InChI=1S/C21H23N3O3/c1-3-4-10-24(21(26)15-6-5-9-22-13-15)14-17-11-16-12-18(27-2)7-8-19(16)23-20(17)25/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,25)
• InChIKey: HJDVPKMREDCMDE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256768
• PubChem CID: 1616485

理论计算性质

• Acid pKa: 11.381695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3878274
• LogD (pH = 7.4): 3.3927057
• Log P: 3.3928134
• 摩尔折射率: 103.938 cm^3
• 极化性: 40.796955 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7
• 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