2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 661873
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(onc1C(C)C)C1N(C(=O)COc2c(nc(cc2)C)CC)CCC1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C19H26N4O3/c1-5-14-16(9-8-13(4)20-14)25-11-17(24)23-10-6-7-15(23)19-21-18(12(2)3)22-26-19/h8-9,12,15H,5-7,10-11H2,1-4H3
• InChIKey: VAZYJKVYEBZWLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
• 别名: 2-ethyl-3-{2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-2-oxoethoxy}-6-methylpyridine

理论计算性质

JChem

• Acid pKa: 16.473713
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1383426
• LogD (pH = 7.4): 2.7398643
• Log P: 2.7572947
• 摩尔折射率: 97.5422 cm^3
• 极化性: 37.19196 Å^3
• 极化表面积: 81.35 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: 2.01
• LOG S: -3.53
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6