2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 787501
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(CN1C(=O)NC(C1=O)(C)C)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C16H18N6O3/c1-16(2)14(24)21(15(25)20-16)8-13(23)18-7-11-5-3-4-6-12(11)22-10-17-9-19-22/h3-6,9-10H,7-8H2,1-2H3,(H,18,23)(H,20,25)
• InChIKey: NFKMTSCEBHGWFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.361257
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.20662336
• LogD (pH = 7.4): -0.2065737
• Log P: -0.20652553
• 摩尔折射率: 90.1019 cm^3
• 极化性: 34.209404 Å^3
• 极化表面积: 109.22 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: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.67
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 5