2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N-methylacetamide

• ChemBase编号: 723152
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CC(C1)Cc1ccccc1)CC(=O)N(Cc1noc(c1)C1CC1)C
• Canonical SMILES: CN(C(=O)CN1CC(CC1=O)Cc1ccccc1)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C21H25N3O3/c1-23(13-18-11-19(27-22-18)17-7-8-17)21(26)14-24-12-16(10-20(24)25)9-15-5-3-2-4-6-15/h2-6,11,16-17H,7-10,12-14H2,1H3
• InChIKey: DBVXYWWTIJQKQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.448845
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4996252
• LogD (pH = 7.4): 1.499626
• Log P: 1.4996262
• 摩尔折射率: 101.8979 cm^3
• 极化性: 38.89621 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.28
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 7