1-(3-methoxyphenyl)-4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-2-one

• ChemBase编号: 346274
• 分子式: C23H25N3O3S
• 平均质量: 423.5279
• 单一同位素质量: 423.16166268
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1nc(oc1C)c1ccc(cc1)SC
• InChI: InChI=1S/C23H25N3O3S/c1-16-21(24-23(29-16)17-7-9-20(30-3)10-8-17)14-25-11-12-26(22(27)15-25)18-5-4-6-19(13-18)28-2/h4-10,13H,11-12,14-15H2,1-3H3
• InChIKey: UFKCXNJGYGLAPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-4-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.526134
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1142628
• LogD (pH = 7.4): 3.2359157
• Log P: 3.2377095
• 摩尔折射率: 129.7701 cm^3
• 极化性: 46.542255 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.66
• LOG S: -3.91
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4