N-(8-methoxy-2-methylquinolin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 220694
• 分子式: C17H15N3O2
• 平均质量: 293.3199
• 单一同位素质量: 293.11642674
• SMILES: c1(c2c(nc(c1)C)c(OC)ccc2)NC(=O)c1cnccc1
• Canonical SMILES: COc1cccc2c1nc(C)cc2NC(=O)c1cccnc1
• InChI: InChI=1S/C17H15N3O2/c1-11-9-14(20-17(21)12-5-4-8-18-10-12)13-6-3-7-15(22-2)16(13)19-11/h3-10H,1-2H3,(H,19,20,21)
• InChIKey: XXNPSTVLBWSCCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(8-methoxy-2-methylquinolin-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(8-methoxy-2-methylquinolin-4-yl)pyridine-3-carboxamide

登记号

• PubChem SID: 164276604
• PubChem CID: 24220816

理论计算性质

• Acid pKa: 10.135982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9620651
• LogD (pH = 7.4): 1.977735
• Log P: 1.9788117
• 摩尔折射率: 84.4106 cm^3
• 极化性: 32.946003 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds