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

• ChemBase编号: 409588
• 分子式: C17H15N3O2S
• 平均质量: 325.3849
• 单一同位素质量: 325.08849774
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCCc1ncsc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)NCCc1cscn1
• InChI: InChI=1S/C17H15N3O2S/c21-16(18-9-8-13-10-23-11-19-13)14-6-7-15(20-17(14)22)12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,18,21)(H,20,22)
• InChIKey: MCCLHFLYSVPAFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.11013
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.020195
• LogD (pH = 7.4): 1.0197407
• Log P: 1.0204935
• 摩尔折射率: 90.5198 cm^3
• 极化性: 33.714767 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: 0.72
• LOG S: -2.19
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5