2-[methyl(phenyl)amino]-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 522465
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)CN(c2ccccc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)CN(c1ccccc1)C
• InChI: InChI=1S/C20H21N5O2/c1-24(15-8-3-2-4-9-15)14-18(26)25-13-7-11-17(25)20-22-19(23-27-20)16-10-5-6-12-21-16/h2-6,8-10,12,17H,7,11,13-14H2,1H3
• InChIKey: LXQZKIHJUGBZRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(phenyl)amino]-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[methyl(phenyl)amino]-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethanone
• 别名: N-methyl-N-(2-oxo-2-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}ethyl)aniline

理论计算性质

JChem

• Acid pKa: 18.472048
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1501782
• LogD (pH = 7.4): 3.1501787
• Log P: 3.1501787
• 摩尔折射率: 112.911 cm^3
• 极化性: 38.936604 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.75
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5