N-[2-(1H-indol-3-yl)ethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 225240
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H17N3O3/c1-23-16-10-20-14(8-15(16)21)17(22)18-7-6-11-9-19-13-5-3-2-4-12(11)13/h2-5,8-10,19H,6-7H2,1H3,(H,18,22)(H,20,21)
• InChIKey: RIZUJOQWQNZXJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide

登记号

• PubChem SID: 164281150
• PubChem CID: 27448387

理论计算性质

• Acid pKa: 7.4758487
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2915273
• LogD (pH = 7.4): 1.0481832
• Log P: 1.296011
• 摩尔折射率: 88.8133 cm^3
• 极化性: 33.997078 Å^3
• 极化表面积: 83.22 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

• 分类: Derivatives & analogs of Natural Compounds