N-(1-benzothiophen-5-ylmethyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 547455
• 分子式: C17H16N2O2S
• 平均质量: 312.38614
• 单一同位素质量: 312.09324876
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1cc2c(scc2)cc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C17H16N2O2S/c1-10-7-11(2)19-17(21)15(10)16(20)18-9-12-3-4-14-13(8-12)5-6-22-14/h3-8H,9H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: KMXALEQZAAHEQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1-benzothien-5-ylmethyl)-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034824
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0667691
• LogD (pH = 7.4): 2.0666811
• Log P: 2.0667703
• 摩尔折射率: 88.8923 cm^3
• 极化性: 34.264084 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.49
• LOG S: -4.46
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 3