1-[(2S)-2-[3-(2,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 477968
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1c(onc1c1c(cc(cc1)C)C)[C@H]1N(C(=O)C)CCC1
• Canonical SMILES: Cc1ccc(c(c1)C)c1noc(n1)[C@@H]1CCCN1C(=O)C
• InChI: InChI=1S/C16H19N3O2/c1-10-6-7-13(11(2)9-10)15-17-16(21-18-15)14-5-4-8-19(14)12(3)20/h6-7,9,14H,4-5,8H2,1-3H3/t14-/m0/s1
• InChIKey: BFEQEDYDXKVAFI-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-[3-(2,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[(2S)-2-[3-(2,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
• 别名: 5-[(2R)-1-acetyl-2-pyrrolidinyl]-3-(2,4-dimethylphenyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1098187
• LogD (pH = 7.4): 3.1098187
• Log P: 3.1098187
• 摩尔折射率: 91.5948 cm^3
• 极化性: 30.770033 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.25
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2