N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-2-(2-methyl-5-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 615310
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: N1(CC(=O)N(Cc2onc(c2)CC)C)C(=O)CCC1C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)CN1C(C)CCC1=O)C
• InChI: InChI=1S/C14H21N3O3/c1-4-11-7-12(20-15-11)8-16(3)14(19)9-17-10(2)5-6-13(17)18/h7,10H,4-6,8-9H2,1-3H3
• InChIKey: RYDKSMOTHCNGRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-2-(2-methyl-5-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-2-(2-methyl-5-oxopyrrolidin-1-yl)acetamide
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-N-methyl-2-(2-methyl-5-oxopyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.433197
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.019956991
• LogD (pH = 7.4): 0.019960234
• Log P: 0.019960275
• 摩尔折射率: 74.4241 cm^3
• 极化性: 28.23505 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: 0.0
• LOG S: -2.55
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5