N-(1-benzothiophen-2-ylmethyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 398261
• 分子式: C14H13N3O2S2
• 平均质量: 319.40192
• 单一同位素质量: 319.04491867
• SMILES: o1c(nnc1C)SCC(=O)NCc1sc2c(c1)cccc2
• Canonical SMILES: O=C(NCc1cc2c(s1)cccc2)CSc1nnc(o1)C
• InChI: InChI=1S/C14H13N3O2S2/c1-9-16-17-14(19-9)20-8-13(18)15-7-11-6-10-4-2-3-5-12(10)21-11/h2-6H,7-8H2,1H3,(H,15,18)
• InChIKey: KQZQSTORSJFKNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• 别名: N-(1-benzothien-2-ylmethyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.523011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7065376
• LogD (pH = 7.4): 1.7065376
• Log P: 1.7065376
• 摩尔折射率: 84.3444 cm^3
• 极化性: 32.79064 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -4.04
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5