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

• ChemBase编号: 458129
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)C)CC1)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1nc(c(o1)C)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H27N3O3/c1-13-11-19(25-5)14(2)10-17(13)20-21-18(15(3)26-20)12-22-6-8-23(9-7-22)16(4)24/h10-11H,6-9,12H2,1-5H3
• InChIKey: WKRIINWDJACZQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)ethanone
• 别名: 1-acetyl-4-{[2-(4-methoxy-2,5-dimethylphenyl)-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): 1.5045649
• LogD (pH = 7.4): 2.0894613
• Log P: 2.1055229
• 摩尔折射率: 111.9061 cm^3
• 极化性: 39.286194 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: 2.84
• LOG S: -4.23
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4