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

• ChemBase编号: 833795
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C19H25N3O4/c1-15-17(14-24-2)18(20-26-15)19(23)22-10-8-21(9-11-22)12-13-25-16-6-4-3-5-7-16/h3-7H,8-14H2,1-2H3
• InChIKey: GJOGXMYJLLESRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.70392716
• LogD (pH = 7.4): 1.5531057
• Log P: 1.5881412
• 摩尔折射率: 99.3189 cm^3
• 极化性: 37.43756 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.33
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7