2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide

• ChemBase编号: 415416
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: C(=O)(c1n(ccc1)C)C(=O)NCCCn1c(=O)cccc1
• Canonical SMILES: O=C(C(=O)c1cccn1C)NCCCn1ccccc1=O
• InChI: InChI=1S/C15H17N3O3/c1-17-9-4-6-12(17)14(20)15(21)16-8-5-11-18-10-3-2-7-13(18)19/h2-4,6-7,9-10H,5,8,11H2,1H3,(H,16,21)
• InChIKey: FKNBOCGHUHSMQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide
• IUPAC传统名: 2-(1-methylpyrrol-2-yl)-2-oxo-N-[3-(2-oxopyridin-1-yl)propyl]acetamide
• 别名: 2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-[3-(2-oxopyridin-1(2H)-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.100074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.259755
• LogD (pH = 7.4): 0.25975424
• Log P: 0.259755
• 摩尔折射率: 80.346 cm^3
• 极化性: 29.499779 Å^3
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.04
• 极化表面积: 73.1 Å^2
• 可自由旋转的化学键: 6