3-methyl-1-[(4-methylphenyl)methyl]-4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperazin-2-one

• ChemBase编号: 676361
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)Cc2ccc(cc2)C)C)noc(c1)C(C)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(C(C1=O)C)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C20H25N3O3/c1-13(2)18-11-17(21-26-18)20(25)23-10-9-22(19(24)15(23)4)12-16-7-5-14(3)6-8-16/h5-8,11,13,15H,9-10,12H2,1-4H3
• InChIKey: VYHCMXKZARXLFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[(4-methylphenyl)methyl]-4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperazin-2-one
• IUPAC传统名: 4-(5-isopropyl-1,2-oxazole-3-carbonyl)-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[(5-isopropylisoxazol-3-yl)carbonyl]-3-methyl-1-(4-methylbenzyl)piperazin-2-one

理论计算性质

Provided by Chembridge

• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.77

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 19.576647
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8622172
• LogD (pH = 7.4): 2.8622172
• Log P: 2.8622172
• 摩尔折射率: 100.024 cm^3
• 极化性: 37.503098 Å^3
• 极化表面积: 66.65 Å^2