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

• ChemBase编号: 487402
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)C)CC1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H25N3O3/c1-15-20(14-24-10-12-25(13-11-24)16(2)26)23-22(28-15)19-8-9-21(27-3)18-7-5-4-6-17(18)19/h4-9H,10-14H2,1-3H3
• InChIKey: DRDIKMRCULSYEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)ethanone
• 别名: 1-acetyl-4-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.383372
• LogD (pH = 7.4): 2.0476332
• Log P: 2.0681567
• 摩尔折射率: 118.2739 cm^3
• 极化性: 43.279472 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.07
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3