2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methylacetamide

• ChemBase编号: 619451
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(CN(C(=O)CN2C(=O)CC(C2)Cc2ccccc2)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)CN1CC(CC1=O)Cc1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C20H25N3O3/c1-14-18(15(2)26-21-14)12-22(3)20(25)13-23-11-17(10-19(23)24)9-16-7-5-4-6-8-16/h4-8,17H,9-13H2,1-3H3
• InChIKey: SIJGALJEJSJGKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methylacetamide
• 别名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 19.46397
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1257125
• LogD (pH = 7.4): 1.1257545
• Log P: 1.1257551
• 摩尔折射率: 99.8182 cm^3
• 极化性: 37.703213 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.08
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6