N-(2-methoxyethyl)-4,6-dimethyl-2-oxo-N-(1,3-thiazol-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 768133
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(Cc1nccs1)CCOC
• Canonical SMILES: COCCN(C(=O)c1c(C)cc([nH]c1=O)C)Cc1nccs1
• InChI: InChI=1S/C15H19N3O3S/c1-10-8-11(2)17-14(19)13(10)15(20)18(5-6-21-3)9-12-16-4-7-22-12/h4,7-8H,5-6,9H2,1-3H3,(H,17,19)
• InChIKey: ZEFAAYYSJXYLIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4,6-dimethyl-2-oxo-N-(1,3-thiazol-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-4,6-dimethyl-2-oxo-N-(1,3-thiazol-2-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: N-(2-methoxyethyl)-4,6-dimethyl-2-oxo-N-(1,3-thiazol-2-ylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.033817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09921049
• LogD (pH = 7.4): 0.09931349
• Log P: 0.09940533
• 摩尔折射率: 86.0278 cm^3
• 极化性: 32.16219 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.29
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6