N-benzyl-6-methyl-2-oxo-N-(1,3-thiazol-2-ylmethyl)-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 673859
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: c1(C(=O)N(Cc2nccs2)Cc2ccccc2)cc(=O)[nH]c(c1)C
• Canonical SMILES: Cc1[nH]c(=O)cc(c1)C(=O)N(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C18H17N3O2S/c1-13-9-15(10-16(22)20-13)18(23)21(12-17-19-7-8-24-17)11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,20,22)
• InChIKey: XUEREIBNQNDABE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.966871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4751081
• LogD (pH = 7.4): 1.4751967
• Log P: 1.4753034
• 摩尔折射率: 95.2398 cm^3
• 极化性: 35.483387 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: 1.18
• LOG S: -2.69
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5