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

• ChemBase编号: 453558
• 分子式: C22H20ClN3O4
• 平均质量: 425.8649
• 单一同位素质量: 425.11423382
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(CC1)c1ccccc1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H20ClN3O4/c1-14-18(11-25-7-8-26(21(27)12-25)15-5-3-2-4-6-15)24-22(30-14)16-9-19-20(10-17(16)23)29-13-28-19/h2-6,9-10H,7-8,11-13H2,1H3
• InChIKey: IUEUVTQWAWJTPF-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}-1-phenylpiperazin-2-one
• IUPAC传统名: 4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-phenylpiperazin-2-one
• 别名: 4-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.531143
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8669353
• LogD (pH = 7.4): 2.99258
• Log P: 2.994442
• 摩尔折射率: 121.1197 cm^3
• 极化性: 43.516705 Å^3
• 极化表面积: 68.04 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: 0
• Log P: 4.19
• LOG S: -3.03
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4