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

• ChemBase编号: 472558
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H23N3O2S/c1-13-17(12-20-8-10-21(11-9-20)14(2)22)19-18(23-13)15-4-6-16(24-3)7-5-15/h4-7H,8-12H2,1-3H3
• InChIKey: CQEFBSACCOTWOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-1-yl]ethanone
• 别名: 1-acetyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2717861
• LogD (pH = 7.4): 1.8489
• Log P: 1.8645685
• 摩尔折射率: 108.1194 cm^3
• 极化性: 38.12517 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 2.6
• LOG S: -3.94
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4