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

• ChemBase编号: 605542
• 分子式: C21H30N4O2S
• 平均质量: 402.5535
• 单一同位素质量: 402.20894722
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCN(CC(=O)NC(C)C)CC1
• Canonical SMILES: CSc1ccc(cc1)c1oc(c(n1)CN1CCN(CC1)CC(=O)NC(C)C)C
• InChI: InChI=1S/C21H30N4O2S/c1-15(2)22-20(26)14-25-11-9-24(10-12-25)13-19-16(3)27-21(23-19)17-5-7-18(28-4)8-6-17/h5-8,15H,9-14H2,1-4H3,(H,22,26)
• InChIKey: PQKSYFNFKWQWBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.115626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0505103
• LogD (pH = 7.4): 2.221148
• Log P: 2.305774
• 摩尔折射率: 125.8191 cm^3
• 极化性: 45.17885 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -2.65
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5