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

• ChemBase编号: 837868
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: n1(C2CN(Cc3nc(oc3C)c3c(ccs3)C)C2)nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)C1CN(C1)Cc1nc(oc1C)c1sccc1C)C
• InChI: InChI=1S/C18H22N4OS/c1-11-5-6-24-17(11)18-19-16(14(4)23-18)10-21-8-15(9-21)22-13(3)7-12(2)20-22/h5-7,15H,8-10H2,1-4H3
• InChIKey: OOTJZHSRURMTFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole
• IUPAC传统名: 4-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole
• 别名: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4485655
• LogD (pH = 7.4): 2.8917353
• Log P: 2.9016614
• 摩尔折射率: 117.4051 cm^3
• 极化性: 36.78808 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.35
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4