N-{[3-(2-methoxyethoxy)phenyl]methyl}-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 401684
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)NCc1cc(OCCOC)ccc1
• Canonical SMILES: COCCOc1cccc(c1)CNC(=O)c1c(=O)[nH]c(c(c1C)C)C
• InChI: InChI=1S/C19H24N2O4/c1-12-13(2)17(19(23)21-14(12)3)18(22)20-11-15-6-5-7-16(10-15)25-9-8-24-4/h5-7,10H,8-9,11H2,1-4H3,(H,20,22)(H,21,23)
• InChIKey: REDNAOJIGBAOTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methoxyethoxy)phenyl]methyl}-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[3-(2-methoxyethoxy)phenyl]methyl}-4,5,6-trimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[3-(2-methoxyethoxy)benzyl]-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.285931
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2294593
• LogD (pH = 7.4): 1.22941
• Log P: 1.22946
• 摩尔折射率: 97.3409 cm^3
• 极化性: 36.84673 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.98
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 7