N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 355710
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(CN(C(=O)CN2C(=O)CC(C2)c2ccccc2)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)CN1CC(CC1=O)c1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C19H23N3O3/c1-13-17(14(2)25-20-13)11-21(3)19(24)12-22-10-16(9-18(22)23)15-7-5-4-6-8-15/h4-8,16H,9-12H2,1-3H3
• InChIKey: POXYIMPNTWGTDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.463482
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6811438
• LogD (pH = 7.4): 0.68118584
• Log P: 0.6811864
• 摩尔折射率: 95.2172 cm^3
• 极化性: 35.865757 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.66
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5