N-benzyl-6-oxo-N-(1,3-thiazol-2-ylmethyl)-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 615666
• 分子式: C17H15N3O2S
• 平均质量: 325.3849
• 单一同位素质量: 325.08849774
• SMILES: c1(C(=O)N(Cc2nccs2)Cc2ccccc2)c[nH]c(=O)cc1
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)N(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C17H15N3O2S/c21-15-7-6-14(10-19-15)17(22)20(12-16-18-8-9-23-16)11-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,19,21)
• InChIKey: HYLWWZUPTSZAAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.586959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2730337
• LogD (pH = 7.4): 1.2729782
• Log P: 1.2732308
• 摩尔折射率: 89.4207 cm^3
• 极化性: 33.646038 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 0.69
• LOG S: -2.16
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5