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

• ChemBase编号: 857790
• 分子式: C14H17N3O2S3
• 平均质量: 355.49868
• 单一同位素质量: 355.0482898
• SMILES: s1c(nnc1C)SCCCNC(=O)Cc1cc(sc1)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C14H17N3O2S3/c1-9(18)12-6-11(8-21-12)7-13(19)15-4-3-5-20-14-17-16-10(2)22-14/h6,8H,3-5,7H2,1-2H3,(H,15,19)
• InChIKey: ZYYHOJUELWPUOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.389875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4667345
• LogD (pH = 7.4): 1.466737
• Log P: 1.466737
• 摩尔折射率: 92.3849 cm^3
• 极化性: 34.589283 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.88
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 8