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

• ChemBase编号: 535705
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c(onc1c1ncccc1)C1N(CC(=O)N2c3c(CC2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCc2c1cccc2)CN1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C21H21N5O2/c27-19(26-13-10-15-6-1-2-8-17(15)26)14-25-12-5-9-18(25)21-23-20(24-28-21)16-7-3-4-11-22-16/h1-4,6-8,11,18H,5,9-10,12-14H2
• InChIKey: OHCUBJKGSCZJSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.524546
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9686942
• LogD (pH = 7.4): 2.8037248
• Log P: 2.8373775
• 摩尔折射率: 115.4997 cm^3
• 极化性: 40.418755 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.41
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4