3-phenyl-5-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-1,2,4-oxadiazole

• ChemBase编号: 453768
• 分子式: C16H15N3OS
• 平均质量: 297.3748
• 单一同位素质量: 297.09358312
• SMILES: n1c(noc1CN1Cc2c(scc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C16H15N3OS/c1-2-4-12(5-3-1)16-17-15(20-18-16)11-19-8-6-14-13(10-19)7-9-21-14/h1-5,7,9H,6,8,10-11H2
• InChIKey: DHTUIGMZWXXWBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-5-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-phenyl-5-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-1,2,4-oxadiazole
• 别名: 5-[(3-phenyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7710888
• LogD (pH = 7.4): 3.8503222
• Log P: 3.9161685
• 摩尔折射率: 94.8774 cm^3
• 极化性: 32.03516 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -2.55
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3