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

• ChemBase编号: 829038
• 分子式: C19H18ClN3O3
• 平均质量: 371.81752
• 单一同位素质量: 371.10366913
• SMILES: c1(nc(no1)CC)[C@H]1N(C(=O)c2oc(c3c(Cl)cccc3)cc2)CCC1
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1C(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C19H18ClN3O3/c1-2-17-21-18(26-22-17)14-8-5-11-23(14)19(24)16-10-9-15(25-16)12-6-3-4-7-13(12)20/h3-4,6-7,9-10,14H,2,5,8,11H2,1H3/t14-/m0/s1
• InChIKey: BDMGREZBDDUHOX-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2S)-1-[5-(2-chlorophenyl)furan-2-carbonyl]pyrrolidin-2-yl]-3-ethyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[(2S)-1-[5-(2-chlorophenyl)furan-2-carbonyl]pyrrolidin-2-yl]-3-ethyl-1,2,4-oxadiazole
• 别名: 5-{(2S)-1-[5-(2-chlorophenyl)-2-furoyl]-2-pyrrolidinyl}-3-ethyl-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): 3.7978308
• LogD (pH = 7.4): 3.7978308
• Log P: 3.7978308
• 摩尔折射率: 98.2325 cm^3
• 极化性: 37.834156 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.37
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4