N-cyclopropyl-1-{4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl}piperazine-2-carboxamide

• ChemBase编号: 830241
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c1(nc(on1)CCCC(=O)N1C(C(=O)NC2CC2)CNCC1)c1occc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)CCCc1onc(n1)c1ccco1)NC1CC1
• InChI: InChI=1S/C18H23N5O4/c24-16(23-9-8-19-11-13(23)18(25)20-12-6-7-12)5-1-4-15-21-17(22-27-15)14-3-2-10-26-14/h2-3,10,12-13,19H,1,4-9,11H2,(H,20,25)
• InChIKey: APZLZUJETWNGIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl}piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl}piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-{4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]butanoyl}-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.8485775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.270079
• LogD (pH = 7.4): 0.13834155
• Log P: 0.30504692
• 摩尔折射率: 106.5421 cm^3
• 极化性: 37.2675 Å^3
• 极化表面积: 113.5 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: 7
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.47
• 极化表面积: 113.5 Å^2
• 可自由旋转的化学键: 7