N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 865419
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(Cc1c(c(c(cn1)C)OC)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)c1c(C)cc([nH]c1=O)C)C
• InChI: InChI=1S/C18H23N3O3/c1-10-7-12(3)20-17(22)15(10)18(23)21(5)9-14-13(4)16(24-6)11(2)8-19-14/h7-8H,9H2,1-6H3,(H,20,22)
• InChIKey: ZFCPGVOFZPBHON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,4,6-trimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.033946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19681439
• LogD (pH = 7.4): 1.0904258
• Log P: 1.1473926
• 摩尔折射率: 94.3154 cm^3
• 极化性: 35.105286 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.83
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4