4-butyl-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 535662
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nc(no1)CC)c1c(NC(=O)N2CC(=O)N(CC2)CCCC)cccc1
• Canonical SMILES: CCCCN1CCN(CC1=O)C(=O)Nc1ccccc1c1onc(n1)CC
• InChI: InChI=1S/C19H25N5O3/c1-3-5-10-23-11-12-24(13-17(23)25)19(26)20-15-9-7-6-8-14(15)18-21-16(4-2)22-27-18/h6-9H,3-5,10-13H2,1-2H3,(H,20,26)
• InChIKey: MCFGEPRIAURSHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-butyl-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 4-butyl-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-oxopiperazine-1-carboxamide
• 别名: 4-butyl-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.951203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8298903
• LogD (pH = 7.4): 2.8298788
• Log P: 2.8298907
• 摩尔折射率: 113.9649 cm^3
• 极化性: 38.737038 Å^3
• 极化表面积: 91.57 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: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.33
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6