2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)acetamide

• ChemBase编号: 339619
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1n(ccn1)C)C(C)C)C)C
• Canonical SMILES: CC(N(C(=O)CC1N(C)C(=O)N(C1=O)C)Cc1nccn1C)C
• InChI: InChI=1S/C15H23N5O3/c1-10(2)20(9-12-16-6-7-17(12)3)13(21)8-11-14(22)19(5)15(23)18(11)4/h6-7,10-11H,8-9H2,1-5H3
• InChIKey: FCBKMNZICSFHKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.167584
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3078603
• LogD (pH = 7.4): -0.7769387
• Log P: -0.7592779
• 摩尔折射率: 83.9429 cm^3
• 极化性: 32.139797 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.61
• LOG S: -1.48
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5