2-(2,5-dioxoimidazolidin-1-yl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylacetamide

• ChemBase编号: 538588
• 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)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)CN1C(=O)CNC1=O)C)c1ccccn1
• InChI: InChI=1S/C14H18N4O4/c1-17(11(9-22-2)10-5-3-4-6-15-10)13(20)8-18-12(19)7-16-14(18)21/h3-6,11H,7-9H2,1-2H3,(H,16,21)
• InChIKey: VEOUVKZYEHUPFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylacetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-[2-methoxy-1-(2-pyridinyl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.8608465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3672527
• LogD (pH = 7.4): -1.355071
• Log P: -1.3548982
• 摩尔折射率: 76.3653 cm^3
• 极化性: 29.70104 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: -1.31
• LOG S: -0.33
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6