N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 846771
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC(c1ccc(cc1)OC)c1ccncc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C21H21N3O3/c1-13-12-14(2)23-20(25)18(13)21(26)24-19(16-8-10-22-11-9-16)15-4-6-17(27-3)7-5-15/h4-12,19H,1-3H3,(H,23,25)(H,24,26)
• InChIKey: KVHKJTVGOJIRDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(4-methoxyphenyl)(4-pyridinyl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.021886
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4933592
• LogD (pH = 7.4): 1.5979875
• Log P: 1.599642
• 摩尔折射率: 104.1413 cm^3
• 极化性: 39.311623 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -1.93
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5