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

• ChemBase编号: 852965
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)Cn1c(ncc1)C(C)C
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)Cn1ccnc1C(C)C
• InChI: InChI=1S/C18H21N3OS/c1-12(2)17-19-9-10-21(17)11-16-13(3)22-18(20-16)14-5-7-15(23-4)8-6-14/h5-10,12H,11H2,1-4H3
• InChIKey: IVNYFQGTLOYVCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0842862
• LogD (pH = 7.4): 3.9009135
• Log P: 4.045424
• 摩尔折射率: 105.3616 cm^3
• 极化性: 36.851295 Å^3
• 极化表面积: 43.85 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: 3
• 质子供体: 0
• Log P: 3.97
• LOG S: -4.98
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 5