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

• ChemBase编号: 538852
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: n1c(noc1C)CN1CCN(C(=O)Nc2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C17H21N5O4/c1-12-18-15(20-26-12)11-21-7-9-22(10-8-21)17(24)19-14-5-3-13(4-6-14)16(23)25-2/h3-6H,7-11H2,1-2H3,(H,19,24)
• InChIKey: ONGOYISLUWCOIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.63613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5883592
• LogD (pH = 7.4): 1.6111676
• Log P: 1.6114688
• 摩尔折射率: 96.6466 cm^3
• 极化性: 35.483643 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.32
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5