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

• ChemBase编号: 218987
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: n1c(noc1CCCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)c1cnccc1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCCc1onc(n1)c1cccnc1)c[nH]2
• InChI: InChI=1S/C22H23N5O3/c1-29-17-7-8-19-18(12-17)15(14-25-19)9-11-24-20(28)5-2-6-21-26-22(27-30-21)16-4-3-10-23-13-16/h3-4,7-8,10,12-14,25H,2,5-6,9,11H2,1H3,(H,24,28)
• InChIKey: ACTMQEMWEWLHEJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274897
• PubChem CID: 16408918

理论计算性质

• Acid pKa: 15.240166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.69983
• LogD (pH = 7.4): 2.7055433
• Log P: 2.7056167
• 摩尔折射率: 123.4995 cm^3
• 极化性: 44.38807 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 9
• 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