4-(2,4-dioxoimidazolidin-1-yl)-N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide

• ChemBase编号: 356143
• 分子式: C17H20N6O4
• 平均质量: 372.3785
• 单一同位素质量: 372.15460315
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCc2n(cnn2)CCOC)cc1
• Canonical SMILES: COCCn1cnnc1CCNC(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C17H20N6O4/c1-27-9-8-22-11-19-21-14(22)6-7-18-16(25)12-2-4-13(5-3-12)23-10-15(24)20-17(23)26/h2-5,11H,6-10H2,1H3,(H,18,25)(H,20,24,26)
• InChIKey: IJEOOLYBXQOAEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.064496
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.362111
• LogD (pH = 7.4): -1.3710363
• Log P: -1.3618385
• 摩尔折射率: 97.4457 cm^3
• 极化性: 35.846672 Å^3
• 极化表面积: 118.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.26
• LOG S: -2.15
• 极化表面积: 118.45 Å^2
• 可自由旋转的化学键: 8