2-(2,5-dioxoimidazolidin-4-yl)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide

• ChemBase编号: 459533
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: N1C(=O)NC(C1=O)CC(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)CC1NC(=O)NC1=O)C
• InChI: InChI=1S/C16H19N5O4/c1-21(14(22)8-12-15(23)20-16(24)19-12)6-5-13-17-10-4-3-9(25-2)7-11(10)18-13/h3-4,7,12H,5-6,8H2,1-2H3,(H,17,18)(H2,19,20,23,24)
• InChIKey: YDKLBEPRNJCOGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.627632
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1764567
• LogD (pH = 7.4): -0.73297995
• Log P: -0.7196194
• 摩尔折射率: 87.2037 cm^3
• 极化性: 34.838745 Å^3
• 极化表面积: 116.42 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: 3
• Log P: -0.28
• LOG S: -2.79
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 6