methyl 4-(5-{[2-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 417624
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: n1c(noc1CN1C(C(=O)NCC1)CCO)c1ccc(C(=O)OC)cc1
• Canonical SMILES: OCCC1C(=O)NCCN1Cc1onc(n1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C17H20N4O5/c1-25-17(24)12-4-2-11(3-5-12)15-19-14(26-20-15)10-21-8-7-18-16(23)13(21)6-9-22/h2-5,13,22H,6-10H2,1H3,(H,18,23)
• InChIKey: ISIJWZBRQAZQNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[2-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[2-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[2-(2-hydroxyethyl)-3-oxo-1-piperazinyl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

理论计算性质

JChem

• Acid pKa: 13.454007
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5740458
• LogD (pH = 7.4): 0.65187263
• Log P: 0.65296215
• 摩尔折射率: 103.7177 cm^3
• 极化性: 35.733643 Å^3
• 极化表面积: 117.79 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: 2
• Log P: 0.89
• LOG S: -2.59
• 极化表面积: 117.79 Å^2
• 可自由旋转的化学键: 7