2-(1H-indol-3-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 572184
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)Cc2c[nH]c3c2cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N5O2/c27-19(12-14-13-23-16-7-2-1-6-15(14)16)26-11-5-9-18(26)21-24-20(25-28-21)17-8-3-4-10-22-17/h1-4,6-8,10,13,18,23H,5,9,11-12H2
• InChIKey: JAIFSHXKKBTMOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.057804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.188867
• LogD (pH = 7.4): 3.188867
• Log P: 3.188867
• 摩尔折射率: 114.7919 cm^3
• 极化性: 41.15117 Å^3
• 极化表面积: 87.91 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: 1
• Log P: 2.0
• LOG S: -3.63
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4