N-benzyl-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 781151
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(Cc1nccs1)Cc1ccccc1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C19H19N3O3S/c1-25-16-8-5-10-21(19(16)24)14-18(23)22(13-17-20-9-11-26-17)12-15-6-3-2-4-7-15/h2-11H,12-14H2,1H3
• InChIKey: QPQZXZVGFPLVBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-benzyl-2-(3-methoxy-2-oxopyridin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: N-benzyl-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.173574
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4056458
• LogD (pH = 7.4): 1.4058368
• Log P: 1.4058393
• 摩尔折射率: 101.1214 cm^3
• 极化性: 38.03292 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.05
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7