N-[2-(1H-indol-3-yl)ethyl]-4-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]butanamide

• ChemBase编号: 219073
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c(noc1CCCC(=O)NCCc1c[nH]c2c1cccc2)c1cnccc1
• Canonical SMILES: O=C(NCCc1c[nH]c2c1cccc2)CCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C21H21N5O2/c27-19(23-12-10-15-14-24-18-7-2-1-6-17(15)18)8-3-9-20-25-21(26-28-20)16-5-4-11-22-13-16/h1-2,4-7,11,13-14,24H,3,8-10,12H2,(H,23,27)
• InChIKey: ZRRMKSZZYIHWCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-4-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]butanamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-4-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]butanamide

登记号

• PubChem SID: 164274983
• PubChem CID: 16408994

理论计算性质

• Acid pKa: 15.327435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8959143
• LogD (pH = 7.4): 2.9016275
• Log P: 2.901701
• 摩尔折射率: 117.0363 cm^3
• 极化性: 41.87641 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds