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

• ChemBase编号: 770062
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)Cc2ccc(cc2)C)C)c(c(on1)C)COC
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCN(C(=O)C1C)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H25N3O4/c1-13-5-7-16(8-6-13)11-22-9-10-23(14(2)19(22)24)20(25)18-17(12-26-4)15(3)27-21-18/h5-8,14H,9-12H2,1-4H3
• InChIKey: QJLCQWVDFVOCBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-{[4-(methoxymethyl)-5-methylisoxazol-3-yl]carbonyl}-3-methyl-1-(4-methylbenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.57664
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8504987
• LogD (pH = 7.4): 1.8504987
• Log P: 1.8504987
• 摩尔折射率: 102.5955 cm^3
• 极化性: 38.217136 Å^3
• 极化表面积: 75.88 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: 2.29
• LOG S: -3.86
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5