N-methyl-2-(5-oxo-2-phenylcyclopent-1-en-1-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 402638
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1c(noc1C(C)C)CN(C(=O)CC1=C(CCC1=O)c1ccccc1)C
• Canonical SMILES: CN(C(=O)CC1=C(CCC1=O)c1ccccc1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C20H23N3O3/c1-13(2)20-21-18(22-26-20)12-23(3)19(25)11-16-15(9-10-17(16)24)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3
• InChIKey: YJLUHXWDTUNCTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(5-oxo-2-phenylcyclopent-1-en-1-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(5-oxo-2-phenyl-1-cyclopenten-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 17.136908
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3639565
• LogD (pH = 7.4): 3.3639565
• Log P: 3.3639565
• 摩尔折射率: 99.7373 cm^3
• 极化性: 37.441914 Å^3
• 极化表面积: 76.3 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: 0
• Log P: 2.3
• LOG S: -3.74
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 6