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

• ChemBase编号: 381609
• 分子式: C15H15N5O3S2
• 平均质量: 377.4413
• 单一同位素质量: 377.06163137
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCSc2sc(nn2)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CC(=O)NC1=O)NCCSc1nnc(s1)C
• InChI: InChI=1S/C15H15N5O3S2/c1-9-18-19-15(25-9)24-7-6-16-13(22)10-2-4-11(5-3-10)20-8-12(21)17-14(20)23/h2-5H,6-8H2,1H3,(H,16,22)(H,17,21,23)
• InChIKey: JQODXQURFXSLTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}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): 0.25822416
• LogD (pH = 7.4): 0.24914789
• Log P: 0.25834382
• 摩尔折射率: 95.9918 cm^3
• 极化性: 35.547478 Å^3
• 极化表面积: 104.29 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: 2
• Log P: 0.73
• LOG S: -2.58
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 6