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

• ChemBase编号: 328558
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(CC1)C)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1nc(c(o1)C)CN1CCN(C(=O)C1)C
• InChI: InChI=1S/C19H25N3O3/c1-12-9-17(24-5)13(2)8-15(12)19-20-16(14(3)25-19)10-22-7-6-21(4)18(23)11-22/h8-9H,6-7,10-11H2,1-5H3
• InChIKey: MWHXNGXQJMKZIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7680197
• LogD (pH = 7.4): 1.9749825
• Log P: 1.9783769
• 摩尔折射率: 107.316 cm^3
• 极化性: 37.445766 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: 2.52
• LOG S: -3.86
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4