N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 456156
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(C(=O)N(Cc2ccc(cc2)CC)CCOC)cc(=O)[nH]c(c1)C
• Canonical SMILES: COCCN(C(=O)c1cc(C)[nH]c(=O)c1)Cc1ccc(cc1)CC
• InChI: InChI=1S/C19H24N2O3/c1-4-15-5-7-16(8-6-15)13-21(9-10-24-3)19(23)17-11-14(2)20-18(22)12-17/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,20,22)
• InChIKey: QCACYYPIKLBLJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-2-methyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-(4-ethylbenzyl)-N-(2-methoxyethyl)-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.966881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9298836
• LogD (pH = 7.4): 1.9297813
• Log P: 1.9298856
• 摩尔折射率: 96.7775 cm^3
• 极化性: 36.084553 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.53
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 7