4-(2,4-dioxoimidazolidin-1-yl)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]benzamide

• ChemBase编号: 845786
• 分子式: C15H15N5O3S
• 平均质量: 345.3763
• 单一同位素质量: 345.08956037
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCc2nnc(s2)CC)cc1
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C15H15N5O3S/c1-2-12-18-19-13(24-12)7-16-14(22)9-3-5-10(6-4-9)20-8-11(21)17-15(20)23/h3-6H,2,7-8H2,1H3,(H,16,22)(H,17,21,23)
• InChIKey: WFOQRBAKWIYUNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.064494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.098102316
• LogD (pH = 7.4): -0.10717931
• Log P: -0.09798336
• 摩尔折射率: 88.0339 cm^3
• 极化性: 32.466835 Å^3
• 极化表面积: 104.29 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: -0.27
• LOG S: -2.8
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5