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

• ChemBase编号: 200226
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(c(nc2c(c1)cc(cc2)OC)O)CN(C(=O)c1cnccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccnc1)Cc1cc2cc(OC)ccc2nc1O
• InChI: InChI=1S/C19H19N3O3/c1-3-22(19(24)13-5-4-8-20-11-13)12-15-9-14-10-16(25-2)6-7-17(14)21-18(15)23/h4-11H,3,12H2,1-2H3,(H,21,23)
• InChIKey: WWRVHOKDVSCDKV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256136
• PubChem CID: 3821421

理论计算性质

• Acid pKa: 11.381697
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4207354
• LogD (pH = 7.4): 2.4256146
• Log P: 2.4257226
• 摩尔折射率: 94.813 cm^3
• 极化性: 37.111256 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 (1:1)
• 分类: Derivatives & analogs of Natural Compounds