N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetamide

• ChemBase编号: 664593
• 分子式: C18H18N2O3S
• 平均质量: 342.41212
• 单一同位素质量: 342.10381345
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)CC1=C(c2sccc2)CCC1=O
• Canonical SMILES: Cc1cc(C)n(c(=O)c1)NC(=O)CC1=C(CCC1=O)c1cccs1
• InChI: InChI=1S/C18H18N2O3S/c1-11-8-12(2)20(18(23)9-11)19-17(22)10-14-13(5-6-15(14)21)16-4-3-7-24-16/h3-4,7-9H,5-6,10H2,1-2H3,(H,19,22)
• InChIKey: VYWLQTNBCGXKQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-2-[5-oxo-2-(2-thienyl)cyclopent-1-en-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.884073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0862827
• LogD (pH = 7.4): 2.0850387
• Log P: 2.0862987
• 摩尔折射率: 94.9987 cm^3
• 极化性: 35.17003 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.56
• 极化表面积: 68.17 Å^2
• 可自由旋转的化学键: 4