3-(diphenylmethyl)-5-(thiolan-3-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 760191
• 分子式: C23H24N2OS
• 平均质量: 376.51446
• 单一同位素质量: 376.1609344
• SMILES: c12c(noc1CCN(C2)C1CCSC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: C1SCC(C1)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H24N2OS/c1-3-7-17(8-4-1)22(18-9-5-2-6-10-18)23-20-15-25(19-12-14-27-16-19)13-11-21(20)26-24-23/h1-10,19,22H,11-16H2
• InChIKey: JDZFZROVDPWREE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diphenylmethyl)-5-(thiolan-3-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(diphenylmethyl)-5-(thiolan-3-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(diphenylmethyl)-5-(tetrahydro-3-thienyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0880668
• LogD (pH = 7.4): 3.7992814
• Log P: 4.2896695
• 摩尔折射率: 113.0648 cm^3
• 极化性: 43.211258 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -5.2
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4