N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 498889
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c(noc1CN(C(=O)CN1C(=O)CC(C1)c1ccccc1)C)C1CC1
• Canonical SMILES: CN(C(=O)CN1CC(CC1=O)c1ccccc1)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C19H22N4O3/c1-22(11-16-20-19(21-26-16)14-7-8-14)18(25)12-23-10-15(9-17(23)24)13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3
• InChIKey: HLNAIUNGKYIGPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.426905
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.354816
• LogD (pH = 7.4): 1.354816
• Log P: 1.354816
• 摩尔折射率: 96.0007 cm^3
• 极化性: 36.209953 Å^3
• 极化表面积: 79.54 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: 0.46
• LOG S: -2.18
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6