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

• ChemBase编号: 341860
• 分子式: C12H17N5O3S2
• 平均质量: 343.42508
• 单一同位素质量: 343.07728143
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCSc1sc(nn1)C)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCSc1nnc(s1)C
• InChI: InChI=1S/C12H17N5O3S2/c1-7-14-15-11(22-7)21-5-4-13-9(18)6-8-10(19)17(3)12(20)16(8)2/h8H,4-6H2,1-3H3,(H,13,18)
• InChIKey: WHLVGODLXPXBCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9065716
• LogD (pH = 7.4): -0.90656924
• Log P: -0.9065691
• 摩尔折射率: 84.384 cm^3
• 极化性: 31.76399 Å^3
• 极化表面积: 95.5 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: 1
• Log P: -1.11
• LOG S: -2.07
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6