4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(4-fluorophenyl)piperazin-2-one

• ChemBase编号: 782822
• 分子式: C22H19ClFN3O4
• 平均质量: 443.8553632
• 单一同位素质量: 443.104812
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)c1ccc(cc1)F)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H19ClFN3O4/c1-12-17(26-22(31-12)15-8-18-19(9-16(15)23)30-11-29-18)10-27-7-6-25-21(28)20(27)13-2-4-14(24)5-3-13/h2-5,8-9,20H,6-7,10-11H2,1H3,(H,25,28)
• InChIKey: GWUZMCPLKBUZHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(4-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(4-fluorophenyl)piperazin-2-one
• 别名: 4-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(4-fluorophenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.33643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1541975
• LogD (pH = 7.4): 3.1914332
• Log P: 3.1919386
• 摩尔折射率: 121.0197 cm^3
• 极化性: 43.243973 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.46
• LOG S: -2.76
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 4