3-(2-ethyl-1H-imidazol-1-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propan-1-one

• ChemBase编号: 650774
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)CCn2c(ncc2)CC)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H22N6O2/c1-2-16-21-10-13-24(16)12-8-17(26)25-11-5-7-15(25)19-22-18(23-27-19)14-6-3-4-9-20-14/h3-4,6,9-10,13,15H,2,5,7-8,11-12H2,1H3
• InChIKey: ATIQUDKSGNQQID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propan-1-one
• 别名: 2-(5-{1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2-pyrrolidinyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9967977
• LogD (pH = 7.4): 1.8732516
• Log P: 2.0751884
• 摩尔折射率: 110.1009 cm^3
• 极化性: 38.23362 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.56
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6