N-ethyl-2-oxo-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 787980
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C1(C(=O)N(Cc2nc(on2)CCC)CC)C2(OC(=O)C1)CCCC2
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)C1CC(=O)OC21CCCC2)CC
• InChI: InChI=1S/C17H25N3O4/c1-3-7-14-18-13(19-24-14)11-20(4-2)16(22)12-10-15(21)23-17(12)8-5-6-9-17/h12H,3-11H2,1-2H3
• InChIKey: YLMHVTZQFKOXSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-oxo-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-ethyl-2-oxo-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-ethyl-2-oxo-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 18.20412
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8930545
• LogD (pH = 7.4): 1.8930546
• Log P: 1.8930546
• 摩尔折射率: 87.469 cm^3
• 极化性: 33.585377 Å^3
• 极化表面积: 85.53 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: 6
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.31
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6