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

• ChemBase编号: 754851
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1C(C(=O)NCC1)C
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1CCNC(=O)C1C
• InChI: InChI=1S/C17H21N3O2S/c1-11-16(21)18-8-9-20(11)10-15-12(2)22-17(19-15)13-4-6-14(23-3)7-5-13/h4-7,11H,8-10H2,1-3H3,(H,18,21)
• InChIKey: PTQUBCSRWJKHNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.756181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8382261
• LogD (pH = 7.4): 2.078399
• Log P: 2.0825107
• 摩尔折射率: 103.1265 cm^3
• 极化性: 36.28348 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 1.72
• LOG S: -3.09
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4