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

• ChemBase编号: 668582
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N(Cc1nc(on1)CCC)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)C1=CC(=O)CC(O1)(C)C)CC
• InChI: InChI=1S/C16H23N3O4/c1-5-7-14-17-13(18-23-14)10-19(6-2)15(21)12-8-11(20)9-16(3,4)22-12/h8H,5-7,9-10H2,1-4H3
• InChIKey: YOVJWYUVIMDITF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.53

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 18.380568
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.509837
• LogD (pH = 7.4): 1.5098374
• Log P: 1.5098374
• 摩尔折射率: 86.8462 cm^3
• 极化性: 32.220367 Å^3
• 极化表面积: 85.53 Å^2