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

• ChemBase编号: 474846
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: c1(sc2c(c1)cccc2)C(=O)N(Cc1nc(no1)COC)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1cc2c(s1)cccc2)CC
• InChI: InChI=1S/C16H17N3O3S/c1-3-19(9-15-17-14(10-21-2)18-22-15)16(20)13-8-11-6-4-5-7-12(11)23-13/h4-8H,3,9-10H2,1-2H3
• InChIKey: ACPATMPNNRPFEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5998213
• LogD (pH = 7.4): 2.5998213
• Log P: 2.5998213
• 摩尔折射率: 88.4361 cm^3
• 极化性: 33.96722 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.0
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6