ethyl 2-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 753347
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(nc(co1)C(=O)OCC)N1C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCN(CC1C)c1ccc(cc1)OC
• InChI: InChI=1S/C18H23N3O4/c1-4-24-17(22)16-12-25-18(19-16)21-10-9-20(11-13(21)2)14-5-7-15(23-3)8-6-14/h5-8,12-13H,4,9-11H2,1-3H3
• InChIKey: BFAKVWTYAWYTNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[4-(4-methoxyphenyl)-2-methyl-1-piperazinyl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.44355
• LogD (pH = 7.4): 3.450619
• Log P: 3.2507098
• 摩尔折射率: 94.5018 cm^3
• 极化性: 35.490574 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.2
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6