2-(dimethyl-1,2-oxazol-4-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetic acid

• ChemBase编号: 723975
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(C(N2CCN(c3c(OCC)cccc3)CC2)C(=O)O)c(onc1C)C
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(c1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c1-4-25-16-8-6-5-7-15(16)21-9-11-22(12-10-21)18(19(23)24)17-13(2)20-26-14(17)3/h5-8,18H,4,9-12H2,1-3H3,(H,23,24)
• InChIKey: SKKXOEMLBYEXSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetic acid
• IUPAC传统名: (dimethyl-1,2-oxazol-4-yl)[4-(2-ethoxyphenyl)piperazin-1-yl]acetic acid
• 别名: (3,5-dimethylisoxazol-4-yl)[4-(2-ethoxyphenyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.1345444
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17972183
• LogD (pH = 7.4): -0.8401509
• Log P: 0.23353848
• 摩尔折射率: 99.3742 cm^3
• 极化性: 37.31811 Å^3
• 极化表面积: 79.04 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: 6
• 质子供体: 1
• Log P: 2.7
• LOG S: -6.2
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6