N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase编号: 719970
• 分子式: C15H21N3O5
• 平均质量: 323.34434
• 单一同位素质量: 323.14812079
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N(Cc1nc(no1)COC)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)C1=CC(=O)CC(O1)(C)C)CC
• InChI: InChI=1S/C15H21N3O5/c1-5-18(8-13-16-12(9-21-4)17-23-13)14(20)11-6-10(19)7-15(2,3)22-11/h6H,5,7-9H2,1-4H3
• InChIKey: AIUNYMCEHOHBGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-6,6-dimethyl-4-oxo-5H-pyran-2-carboxamide
• 别名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• Acid pKa: 18.380676
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.21105811
• LogD (pH = 7.4): 0.21105844
• Log P: 0.21105844
• 摩尔折射率: 84.0717 cm^3
• 极化性: 31.206848 Å^3
• 极化表面积: 94.76 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: 0
• Log P: -0.4
• LOG S: -2.53
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 6