1-(3-chlorophenyl)-5-methyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-2-one

• ChemBase编号: 388210
• 分子式: C16H18ClN3O2
• 平均质量: 319.78602
• 单一同位素质量: 319.10875451
• SMILES: N1(C(=O)CN(C(C1)C)Cc1nc(oc1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)Cc1coc(n1)C
• InChI: InChI=1S/C16H18ClN3O2/c1-11-7-20(15-5-3-4-13(17)6-15)16(21)9-19(11)8-14-10-22-12(2)18-14/h3-6,10-11H,7-9H2,1-2H3
• InChIKey: JBVXSJTZKNDVGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.518408
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6327186
• LogD (pH = 7.4): 1.6857961
• Log P: 1.6865166
• 摩尔折射率: 83.961 cm^3
• 极化性: 32.600735 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.07
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3