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

• ChemBase编号: 759234
• 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)CN1CC(=O)N(CC1)CC)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: CCN1CCN(CC1=O)Cc1nc(oc1C)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C20H27N3O3/c1-6-23-10-9-22(12-19(23)24)11-17-15(4)26-20(21-17)16-7-8-18(25-5)14(3)13(16)2/h7-8H,6,9-12H2,1-5H3
• InChIKey: FCRYAICKKUHGLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.108342
• LogD (pH = 7.4): 2.3314497
• Log P: 2.3351848
• 摩尔折射率: 112.0646 cm^3
• 极化性: 39.286385 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.42
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5