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

• ChemBase编号: 684127
• 分子式: C15H15N3O2S
• 平均质量: 301.3635
• 单一同位素质量: 301.08849774
• SMILES: c1(nnc(o1)CC)CN(C(=O)c1cc2c(scc2)cc1)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1ccc2c(c1)ccs2)C
• InChI: InChI=1S/C15H15N3O2S/c1-3-13-16-17-14(20-13)9-18(2)15(19)11-4-5-12-10(8-11)6-7-21-12/h4-8H,3,9H2,1-2H3
• InChIKey: ADRHOHZLKDCPFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-1-benzothiophene-5-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-1-benzothiophene-5-carboxamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-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): 1.7499428
• LogD (pH = 7.4): 1.7499429
• Log P: 1.7499429
• 摩尔折射率: 82.2027 cm^3
• 极化性: 31.322672 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