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

• ChemBase编号: 393426
• 分子式: C21H23ClN4OS
• 平均质量: 414.95152
• 单一同位素质量: 414.12811006
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: CSc1ccc(cc1)c1oc(c(n1)CN1CCN(CC1)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C21H23ClN4OS/c1-15-19(24-21(27-15)16-3-6-18(28-2)7-4-16)14-25-9-11-26(12-10-25)20-8-5-17(22)13-23-20/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: WDDCEUYMGZCLPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3670077
• LogD (pH = 7.4): 4.4443846
• Log P: 4.509624
• 摩尔折射率: 127.3081 cm^3
• 极化性: 44.936905 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 3.76
• LOG S: -5.54
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4