N-(1-benzothiophen-5-ylmethyl)-2-(4-oxo-1,4-dihydropyridin-1-yl)acetamide

• ChemBase编号: 382373
• 分子式: C16H14N2O2S
• 平均质量: 298.35956
• 单一同位素质量: 298.0775987
• SMILES: n1(ccc(=O)cc1)CC(=O)NCc1cc2c(scc2)cc1
• Canonical SMILES: O=c1ccn(cc1)CC(=O)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C16H14N2O2S/c19-14-3-6-18(7-4-14)11-16(20)17-10-12-1-2-15-13(9-12)5-8-21-15/h1-9H,10-11H2,(H,17,20)
• InChIKey: BSSJAEAFUXWFOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-2-(4-oxo-1,4-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-2-(4-oxopyridin-1-yl)acetamide
• 别名: N-(1-benzothien-5-ylmethyl)-2-(4-oxopyridin-1(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.293813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1520143
• LogD (pH = 7.4): 2.1520143
• Log P: 2.1520143
• 摩尔折射率: 83.6673 cm^3
• 极化性: 32.421654 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.67
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4