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

• ChemBase编号: 468237
• 分子式: C16H16N2OS2
• 平均质量: 316.44104
• 单一同位素质量: 316.07040514
• SMILES: n1c(oc(c1CN1Cc2c(scc2)CC1)C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CN1CCc2c(C1)ccs2)c1cccs1
• InChI: InChI=1S/C16H16N2OS2/c1-11-13(17-16(19-11)15-3-2-7-20-15)10-18-6-4-14-12(9-18)5-8-21-14/h2-3,5,7-8H,4,6,9-10H2,1H3
• InChIKey: YBSWGOLIFMNYDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.340811
• LogD (pH = 7.4): 3.5281284
• Log P: 3.6167285
• 摩尔折射率: 96.8516 cm^3
• 极化性: 33.34843 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 3.8
• LOG S: -3.61
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3