N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide

• ChemBase编号: 723895
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCn2nc(nc2C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CC(=O)NC1=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C16H18N6O3/c1-10-18-11(2)22(20-10)8-7-17-15(24)12-3-5-13(6-4-12)21-9-14(23)19-16(21)25/h3-6H,7-9H2,1-2H3,(H,17,24)(H,19,23,25)
• InChIKey: LJTUKPGAVACBSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-4-(2,4-dioxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.064496
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17454563
• LogD (pH = 7.4): -0.1827295
• Log P: -0.17349562
• 摩尔折射率: 100.9271 cm^3
• 极化性: 33.197662 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: -1.02
• LOG S: -2.13
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 5