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

• ChemBase编号: 731072
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n1c(noc1CN1CCC(NC(=O)C)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCC(CC1)NC(=O)C
• InChI: InChI=1S/C18H22N4O4/c1-12(23)19-15-7-9-22(10-8-15)11-16-20-17(21-26-16)13-3-5-14(6-4-13)18(24)25-2/h3-6,15H,7-11H2,1-2H3,(H,19,23)
• InChIKey: UTWPIOWDQRGDHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.153071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.040271457
• LogD (pH = 7.4): 1.284687
• Log P: 1.4144652
• 摩尔折射率: 106.8058 cm^3
• 极化性: 36.908863 Å^3
• 极化表面积: 97.56 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: 7
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.65
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6