2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 480578
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1ccncc1)CCOC)C)C
• Canonical SMILES: COCCN(C(=O)CC1N(C)C(=O)N(C1=O)C)Cc1ccncc1
• InChI: InChI=1S/C16H22N4O4/c1-18-13(15(22)19(2)16(18)23)10-14(21)20(8-9-24-3)11-12-4-6-17-7-5-12/h4-7,13H,8-11H2,1-3H3
• InChIKey: KEEWPAVBYJVIIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-(2-methoxyethyl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.173452
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0852848
• LogD (pH = 7.4): -0.977301
• Log P: -0.9756813
• 摩尔折射率: 86.4836 cm^3
• 极化性: 33.354797 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.68
• LOG S: -0.21
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 7