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

• ChemBase编号: 684033
• 分子式: C15H15N3O3S
• 平均质量: 317.3629
• 单一同位素质量: 317.08341236
• SMILES: n1c(onc1CCOC)CNC(=O)c1cc2c(scc2)cc1
• Canonical SMILES: COCCc1noc(n1)CNC(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C15H15N3O3S/c1-20-6-4-13-17-14(21-18-13)9-16-15(19)11-2-3-12-10(8-11)5-7-22-12/h2-3,5,7-8H,4,6,9H2,1H3,(H,16,19)
• InChIKey: HIPGUSURJNRDBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.456401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0316339
• LogD (pH = 7.4): 2.0316339
• Log P: 2.0316339
• 摩尔折射率: 83.7061 cm^3
• 极化性: 32.039516 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 2.73
• LOG S: -3.85
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6