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

• ChemBase编号: 489971
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)c(c(on1)C)COC
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C19H25N3O3/c1-13-7-5-6-8-17(13)21-9-10-22(14(2)11-21)19(23)18-16(12-24-4)15(3)25-20-18/h5-8,14H,9-12H2,1-4H3
• InChIKey: FRNYKTWNALHKEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7567563
• LogD (pH = 7.4): 2.7651007
• Log P: 2.7652082
• 摩尔折射率: 98.7252 cm^3
• 极化性: 36.28445 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: 4
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.26
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4