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

• ChemBase编号: 588271
• 分子式: C24H26FN3O3
• 平均质量: 423.4799432
• 单一同位素质量: 423.19581993
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CC(=O)N(Cc2ccc(F)cc2)CC1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCN(C(=O)C1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C24H26FN3O3/c1-16-12-19(6-9-22(16)30-3)24-26-21(17(2)31-24)14-27-10-11-28(23(29)15-27)13-18-4-7-20(25)8-5-18/h4-9,12H,10-11,13-15H2,1-3H3
• InChIKey: NVEFETCTCYSMIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1411955
• LogD (pH = 7.4): 3.3291216
• Log P: 3.3321304
• 摩尔折射率: 127.1038 cm^3
• 极化性: 44.931065 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 4.41
• LOG S: -3.58
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5