2-[2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)phenoxy]acetic acid

• ChemBase编号: 652650
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: n1c(noc1C)CN1CCN(Cc2c(OCC(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C17H22N4O4/c1-13-18-16(19-25-13)11-21-8-6-20(7-9-21)10-14-4-2-3-5-15(14)24-12-17(22)23/h2-5H,6-12H2,1H3,(H,22,23)
• InChIKey: BTMRKKCTOBGPKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)phenoxy]acetic acid
• IUPAC传统名: 2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)phenoxyacetic acid
• 别名: [2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.525815
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5727273
• LogD (pH = 7.4): -1.8877102
• Log P: -1.5753988
• 摩尔折射率: 92.3787 cm^3
• 极化性: 35.089092 Å^3
• 极化表面积: 91.93 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: 8
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.86
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7