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

• ChemBase编号: 739475
• 分子式: C24H24F3N3O2
• 平均质量: 443.4614696
• 单一同位素质量: 443.18206168
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: CC(=O)c1ccc(cc1)N1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C24H24F3N3O2/c1-16(31)18-5-9-21(10-6-18)30-13-11-29(12-14-30)15-22-17(2)32-23(28-22)19-3-7-20(8-4-19)24(25,26)27/h3-10H,11-15H2,1-2H3
• InChIKey: HDQHIFRTYTUWLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.563435
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5908492
• LogD (pH = 7.4): 4.3117876
• Log P: 4.3360734
• 摩尔折射率: 127.9643 cm^3
• 极化性: 43.793285 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: 3.97
• LOG S: -5.56
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5