2-(2,5-dioxoimidazolidin-1-yl)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide

• ChemBase编号: 625269
• 分子式: C14H18N4O4
• 平均质量: 306.31712
• 单一同位素质量: 306.13280508
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCCCn1c(=O)cccc1C
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C14H18N4O4/c1-10-4-2-5-12(20)17(10)7-3-6-15-11(19)9-18-13(21)8-16-14(18)22/h2,4-5H,3,6-9H2,1H3,(H,15,19)(H,16,22)
• InChIKey: CHEJYXDHGVCJNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.043451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0007823
• LogD (pH = 7.4): -2.000792
• Log P: -2.0007823
• 摩尔折射率: 80.4038 cm^3
• 极化性: 29.532175 Å^3
• 极化表面积: 98.82 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: 4
• 质子供体: 2
• Log P: -1.75
• LOG S: -1.25
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 6