5-acetyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}thiophene-3-carboxamide

• ChemBase编号: 455692
• 分子式: C13H15N3O2S3
• 平均质量: 341.4721
• 单一同位素质量: 341.03263974
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C13H15N3O2S3/c1-8(17)11-6-10(7-20-11)12(18)14-4-3-5-19-13-16-15-9(2)21-13/h6-7H,3-5H2,1-2H3,(H,14,18)
• InChIKey: JAJHSNGTPDSHJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1522455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4865692
• LogD (pH = 7.4): 1.4865716
• Log P: 1.4865717
• 摩尔折射率: 88.3335 cm^3
• 极化性: 32.57104 Å^3
• 极化表面积: 71.95 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.36
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 7