5-methyl-2-[4-(methylsulfanyl)phenyl]-4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1,3-oxazole

• ChemBase编号: 455465
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CC(n2nccc2)C1
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1CC(C1)n1cccn1
• InChI: InChI=1S/C18H20N4OS/c1-13-17(12-21-10-15(11-21)22-9-3-8-19-22)20-18(23-13)14-4-6-16(24-2)7-5-14/h3-9,15H,10-12H2,1-2H3
• InChIKey: DCQJMNBUCSNJHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-[4-(methylsulfanyl)phenyl]-4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1,3-oxazole
• IUPAC传统名: 5-methyl-2-[4-(methylsulfanyl)phenyl]-4-{[3-(pyrazol-1-yl)azetidin-1-yl]methyl}-1,3-oxazole
• 别名: 5-methyl-2-[4-(methylthio)phenyl]-4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3506374
• LogD (pH = 7.4): 2.8943164
• Log P: 2.9083776
• 摩尔折射率: 118.4917 cm^3
• 极化性: 37.715775 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.21
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5