2-(2,4-dioxoimidazolidin-1-yl)-N-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]acetamide

• ChemBase编号: 457481
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(NC(=O)CN1C(=O)NC(=O)C1)C(C)C
• Canonical SMILES: O=C(NC(c1nc2c([nH]1)ccc(c2)C)C(C)C)CN1CC(=O)NC1=O
• InChI: InChI=1S/C17H21N5O3/c1-9(2)15(16-18-11-5-4-10(3)6-12(11)19-16)20-13(23)7-22-8-14(24)21-17(22)25/h4-6,9,15H,7-8H2,1-3H3,(H,18,19)(H,20,23)(H,21,24,25)
• InChIKey: PDERSTGCORUQOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxoimidazolidin-1-yl)-N-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]acetamide
• IUPAC传统名: 2-(2,4-dioxoimidazolidin-1-yl)-N-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]acetamide
• 别名: 2-(2,4-dioxoimidazolidin-1-yl)-N-[2-methyl-1-(5-methyl-1H-benzimidazol-2-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.613551
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.4822594
• LogD (pH = 7.4): 0.7150175
• Log P: 0.721751
• 摩尔折射率: 90.1271 cm^3
• 极化性: 35.89292 Å^3
• 极化表面积: 107.19 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: 3
• Log P: 1.06
• LOG S: -2.61
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5