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

• ChemBase编号: 568453
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCN(C(=O)C1)Cc1cccc(c1)C)C
• InChI: InChI=1S/C25H29N3O3/c1-17-6-5-7-20(12-17)14-28-11-10-27(16-24(28)29)15-22-19(3)31-25(26-22)21-8-9-23(30-4)18(2)13-21/h5-9,12-13H,10-11,14-16H2,1-4H3
• InChIKey: NLVUTEXZBPUQEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4966621
• LogD (pH = 7.4): 3.6995397
• Log P: 3.7028499
• 摩尔折射率: 131.9286 cm^3
• 极化性: 47.03916 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: 4.76
• LOG S: -3.82
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5