N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-benzothiophene-5-carboxamide

• ChemBase编号: 539471
• 分子式: C15H15N3O2S
• 平均质量: 301.3635
• 单一同位素质量: 301.08849774
• SMILES: n1c(noc1C)CN(C(=O)c1cc2c(scc2)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)ccs2)Cc1noc(n1)C
• InChI: InChI=1S/C15H15N3O2S/c1-3-18(9-14-16-10(2)20-17-14)15(19)12-4-5-13-11(8-12)6-7-21-13/h4-8H,3,9H2,1-2H3
• InChIKey: HHYWBFBEHNUZHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-benzothiophene-5-carboxamide
• IUPAC传统名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-benzothiophene-5-carboxamide
• 别名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-benzothiophene-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6557944
• LogD (pH = 7.4): 2.6557944
• Log P: 2.6557944
• 摩尔折射率: 82.1986 cm^3
• 极化性: 31.322996 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.81
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4