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

• ChemBase编号: 376464
• 分子式: C23H24ClN3O3
• 平均质量: 425.90796
• 单一同位素质量: 425.15061932
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C23H24ClN3O3/c1-16-21(25-23(30-16)18-6-4-7-19(24)12-18)14-26-9-10-27(22(28)15-26)13-17-5-3-8-20(11-17)29-2/h3-8,11-12H,9-10,13-15H2,1-2H3
• InChIKey: PVVBSXJYVXJCBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1014237
• LogD (pH = 7.4): 3.2772784
• Log P: 3.280052
• 摩尔折射率: 126.651 cm^3
• 极化性: 45.377613 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: 4.4
• LOG S: -3.23
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5