methyl 4-(5-{[(3-hydroxy-3-methylbutyl)(methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 547303
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: n1c(noc1CN(CCC(O)(C)C)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(CCC(O)(C)C)C
• InChI: InChI=1S/C17H23N3O4/c1-17(2,22)9-10-20(3)11-14-18-15(19-24-14)12-5-7-13(8-6-12)16(21)23-4/h5-8,22H,9-11H2,1-4H3
• InChIKey: BZSQWJYPGWBJQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[(3-hydroxy-3-methylbutyl)(methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[(3-hydroxy-3-methylbutyl)(methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[(3-hydroxy-3-methylbutyl)(methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate

理论计算性质

JChem

• Acid pKa: 15.355153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42362213
• LogD (pH = 7.4): 1.9838878
• Log P: 2.2493577
• 摩尔折射率: 102.1949 cm^3
• 极化性: 35.18775 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.03
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8