3-ethyl-5-[(2S)-1-(5-phenoxyfuran-2-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole

• ChemBase编号: 532663
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(nc(no1)CC)[C@H]1N(C(=O)c2oc(cc2)Oc2ccccc2)CCC1
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1C(=O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C19H19N3O4/c1-2-16-20-18(26-21-16)14-9-6-12-22(14)19(23)15-10-11-17(25-15)24-13-7-4-3-5-8-13/h3-5,7-8,10-11,14H,2,6,9,12H2,1H3/t14-/m0/s1
• InChIKey: LSYDMYCFAZSMGF-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-[(2S)-1-(5-phenoxyfuran-2-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-ethyl-5-[(2S)-1-(5-phenoxyfuran-2-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• 别名: 3-ethyl-5-[(2S)-1-(5-phenoxy-2-furoyl)pyrrolidin-2-yl]-1,2,4-oxadiazole

理论计算性质

Provided by Chembridge

• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.16

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1315289
• LogD (pH = 7.4): 3.1315289
• Log P: 3.1315289
• 摩尔折射率: 93.9081 cm^3
• 极化性: 35.366005 Å^3
• 极化表面积: 81.6 Å^2