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

• ChemBase编号: 856067
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: n1c(onc1CCNC(=O)c1scc2c1CCCC2)C1OCCC1
• Canonical SMILES: O=C(c1scc2c1CCCC2)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H21N3O3S/c21-16(15-12-5-2-1-4-11(12)10-24-15)18-8-7-14-19-17(23-20-14)13-6-3-9-22-13/h10,13H,1-9H2,(H,18,21)
• InChIKey: QWTGAHRNJHQNJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.893035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0028737
• LogD (pH = 7.4): 3.002874
• Log P: 3.002874
• 摩尔折射率: 92.0244 cm^3
• 极化性: 34.11229 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.38
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5