1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3-ethylpiperazine

• ChemBase编号: 791823
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)N2CC(NCC2)CC)cc1
• Canonical SMILES: CCC1NCCN(C1)C(=O)c1ccc(cc1)c1noc(n1)C1CC1
• InChI: InChI=1S/C18H22N4O2/c1-2-15-11-22(10-9-19-15)18(23)14-7-3-12(4-8-14)16-20-17(24-21-16)13-5-6-13/h3-4,7-8,13,15,19H,2,5-6,9-11H2,1H3
• InChIKey: IFKSSTKJRNGBNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3-ethylpiperazine
• IUPAC传统名: 1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3-ethylpiperazine
• 别名: 1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3-ethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16565844
• LogD (pH = 7.4): 1.9179293
• Log P: 2.6441123
• 摩尔折射率: 102.4951 cm^3
• 极化性: 35.113647 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.07
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4