5-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 634827
• 分子式: C14H20N4O4S
• 平均质量: 340.398
• 单一同位素质量: 340.12052614
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1C(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1S(=O)(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C14H20N4O4S/c1-8(2)13-15-14(22-17-13)11-6-5-7-18(11)23(19,20)12-9(3)16-21-10(12)4/h8,11H,5-7H2,1-4H3
• InChIKey: YHEDRLJMIOAEDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(dimethyl-1,2-oxazol-4-ylsulfonyl)pyrrolidin-2-yl]-3-isopropyl-1,2,4-oxadiazole
• 别名: 5-{1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-2-pyrrolidinyl}-3-isopropyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8952895
• LogD (pH = 7.4): 1.8952917
• Log P: 1.8952917
• 摩尔折射率: 84.8603 cm^3
• 极化性: 32.088837 Å^3
• 极化表面积: 102.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.33
• 极化表面积: 102.33 Å^2
• 可自由旋转的化学键: 3