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

• ChemBase编号: 612889
• 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)CCC)C)C
• Canonical SMILES: CCCN(C(=O)CC1N(C)C(=O)N(C1=O)C)Cc1nccn1C
• InChI: InChI=1S/C15H23N5O3/c1-5-7-20(10-12-16-6-8-17(12)2)13(21)9-11-14(22)19(4)15(23)18(11)3/h6,8,11H,5,7,9-10H2,1-4H3
• InChIKey: GLYALWMWRQGHQZ-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-propylacetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(1-methylimidazol-2-yl)methyl]-N-propylacetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 14.172405
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2020532
• LogD (pH = 7.4): -0.67100143
• Log P: -0.6533305
• 摩尔折射率: 84.0481 cm^3
• 极化性: 32.1398 Å^3
• 极化表面积: 78.75 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: 0
• Log P: -1.43
• LOG S: -1.63
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 6