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

• ChemBase编号: 401714
• 分子式: C23H24FN3O2S
• 平均质量: 425.5189632
• 单一同位素质量: 425.15732624
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CC(=O)N(Cc2ccc(F)cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)c1oc(c(n1)CN1CCN(C(=O)C1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C23H24FN3O2S/c1-16-21(25-23(29-16)18-5-9-20(30-2)10-6-18)14-26-11-12-27(22(28)15-26)13-17-3-7-19(24)8-4-17/h3-10H,11-15H2,1-2H3
• InChIKey: KQVVBSXNCMDKRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.417404
• LogD (pH = 7.4): 3.601661
• Log P: 3.6045976
• 摩尔折射率: 128.3583 cm^3
• 极化性: 45.528145 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 4.49
• LOG S: -3.84
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5