3-(2H-1,3-benzodioxol-5-yl)-5-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-1,2,4-oxadiazole

• ChemBase编号: 501118
• 分子式: C17H15N3O3S
• 平均质量: 341.3843
• 单一同位素质量: 341.08341236
• SMILES: n1c(noc1CN1Cc2c(scc2)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: C1Oc2c(O1)cc(cc2)c1noc(n1)CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C17H15N3O3S/c1-2-13-14(22-10-21-13)7-11(1)17-18-16(23-19-17)9-20-5-3-15-12(8-20)4-6-24-15/h1-2,4,6-7H,3,5,8-10H2
• InChIKey: KYRUUICVFGEMKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-5-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-5-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-1,2,4-oxadiazole
• 别名: 5-{[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4967754
• LogD (pH = 7.4): 3.5430675
• Log P: 3.6032672
• 摩尔折射率: 100.6443 cm^3
• 极化性: 34.53344 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.78
• LOG S: -1.81
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 3