4,6-dimethyl-2-oxo-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 559602
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N3O2S/c1-12-10-13(2)21-19(24)17(12)18(23)20-9-8-16-22-15(11-25-16)14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: HTCGHVCMJPJEHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.03491
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1927557
• LogD (pH = 7.4): 2.1927035
• Log P: 2.1927931
• 摩尔折射率: 99.5512 cm^3
• 极化性: 38.66823 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.8
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5