N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-(dimethyl-1,2-oxazol-4-yl)acetamide

• ChemBase编号: 755786
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(c(onc1C)C)CC(=O)NC1CC(=O)N(C1)CC1CCCCC1
• Canonical SMILES: O=C(Cc1c(C)noc1C)NC1CN(C(=O)C1)CC1CCCCC1
• InChI: InChI=1S/C18H27N3O3/c1-12-16(13(2)24-20-12)9-17(22)19-15-8-18(23)21(11-15)10-14-6-4-3-5-7-14/h14-15H,3-11H2,1-2H3,(H,19,22)
• InChIKey: QUJNNRNVAAHEKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-(dimethyl-1,2-oxazol-4-yl)acetamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-(dimethyl-1,2-oxazol-4-yl)acetamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-2-(3,5-dimethyl-4-isoxazolyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.109888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.081088
• LogD (pH = 7.4): 1.0811348
• Log P: 1.0811354
• 摩尔折射率: 91.1135 cm^3
• 极化性: 34.772392 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 2.33
• LOG S: -3.15
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5