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

• ChemBase编号: 461096
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1cc(OCCOC)ccc1
• Canonical SMILES: COCCOc1cccc(c1)CNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C18H22N2O4/c1-12-9-13(2)20-18(22)16(12)17(21)19-11-14-5-4-6-15(10-14)24-8-7-23-3/h4-6,9-10H,7-8,11H2,1-3H3,(H,19,21)(H,20,22)
• InChIKey: WHXNRBLJPBMMPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034808
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9860975
• LogD (pH = 7.4): 0.9860096
• Log P: 0.98609877
• 摩尔折射率: 93.0589 cm^3
• 极化性: 35.008797 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: 0.91
• LOG S: -2.39
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 7