N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase编号: 527812
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(scc2c1CCCC2)C(=O)N(CCc1nc(on1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1scc2c1CCCC2)CCc1noc(n1)C1CC1
• InChI: InChI=1S/C17H21N3O2S/c1-20(9-8-14-18-16(22-19-14)11-6-7-11)17(21)15-13-5-3-2-4-12(13)10-23-15/h10-11H,2-9H2,1H3
• InChIKey: PGWLLXYNNHXBMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6334424
• LogD (pH = 7.4): 3.6334424
• Log P: 3.6334424
• 摩尔折射率: 90.5806 cm^3
• 极化性: 33.30484 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 2.35
• LOG S: -3.62
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5