N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methoxy-1-methyl-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 226850
• 分子式: C16H16N2O5
• 平均质量: 316.30864
• 单一同位素质量: 316.10592162
• SMILES: c1(cc(=O)c(cn1C)OC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cn(C)c(cc1=O)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H16N2O5/c1-18-8-15(21-2)12(19)6-11(18)16(20)17-7-10-3-4-13-14(5-10)23-9-22-13/h3-6,8H,7,9H2,1-2H3,(H,17,20)
• InChIKey: YBRGNMDBEXAQHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methoxy-1-methyl-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methoxy-1-methyl-4-oxopyridine-2-carboxamide

登记号

• PubChem SID: 164282760
• PubChem CID: 71753998

理论计算性质

• Acid pKa: 14.555708
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9148588
• LogD (pH = 7.4): 0.914869
• Log P: 0.9148692
• 摩尔折射率: 84.0334 cm^3
• 极化性: 31.325914 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 4
• 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