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

• ChemBase编号: 336852
• 分子式: C24H26FN3O4
• 平均质量: 439.4793432
• 单一同位素质量: 439.19073455
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(Cc2ccc(F)cc2)CC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1oc(c(n1)CN1CCN(C(=O)C1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C24H26FN3O4/c1-16-21(26-24(32-16)20-9-8-19(30-2)12-22(20)31-3)14-27-10-11-28(23(29)15-27)13-17-4-6-18(25)7-5-17/h4-9,12H,10-11,13-15H2,1-3H3
• InChIKey: CKNCNYJOCNGXGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4979546
• LogD (pH = 7.4): 2.658553
• Log P: 2.661038
• 摩尔折射率: 128.5258 cm^3
• 极化性: 45.705387 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 3.41
• LOG S: -2.62
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5