2-(furan-2-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-oxoacetamide

• ChemBase编号: 368513
• 分子式: C12H13N3O3S2
• 平均质量: 311.37992
• 单一同位素质量: 311.03983329
• SMILES: s1c(nnc1C)SCCCNC(=O)C(=O)c1occc1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)C(=O)c1ccco1
• InChI: InChI=1S/C12H13N3O3S2/c1-8-14-15-12(20-8)19-7-3-5-13-11(17)10(16)9-4-2-6-18-9/h2,4,6H,3,5,7H2,1H3,(H,13,17)
• InChIKey: MUIXZQGQZGJGOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.547284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9359454
• LogD (pH = 7.4): 0.9359207
• Log P: 0.9359482
• 摩尔折射率: 78.3732 cm^3
• 极化性: 29.157396 Å^3
• 极化表面积: 85.09 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: 0.87
• LOG S: -2.21
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 7