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

• ChemBase编号: 854678
• 分子式: C24H26FN3O4
• 平均质量: 439.4793432
• 单一同位素质量: 439.19073455
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COc1cc(ccc1OC)c1oc(c(n1)CN1CCN(C(=O)C1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C24H26FN3O4/c1-16-20(26-24(32-16)18-7-8-21(30-2)22(12-18)31-3)14-27-9-10-28(23(29)15-27)13-17-5-4-6-19(25)11-17/h4-8,11-12H,9-10,13-15H2,1-3H3
• InChIKey: WQJKYKLITRYIKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.661038
• 摩尔折射率: 128.5258 cm^3
• 极化性: 45.703083 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.493947
• LogD (pH = 7.4): 2.6584795

Provided by Chembridge

• Log P: 3.62
• LOG S: -2.68
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0