2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}acetamide

• ChemBase编号: 693842
• 分子式: C13H19N5O3S2
• 平均质量: 357.45166
• 单一同位素质量: 357.09293149
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCCSc1sc(nn1)C)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C13H19N5O3S2/c1-8-15-16-12(23-8)22-6-4-5-14-10(19)7-9-11(20)18(3)13(21)17(9)2/h9H,4-7H2,1-3H3,(H,14,19)
• InChIKey: WRBIRARPRLPDDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.123432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.69070446
• LogD (pH = 7.4): -0.6907021
• Log P: -0.69070196
• 摩尔折射率: 89.0954 cm^3
• 极化性: 33.58282 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.36
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 7