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

• ChemBase编号: 219005
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1c(noc1CCC(=O)NCCc1c[nH]c2c1cccc2)c1ccncc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccncc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N5O2/c26-18(22-12-9-15-13-23-17-4-2-1-3-16(15)17)5-6-19-24-20(25-27-19)14-7-10-21-11-8-14/h1-4,7-8,10-11,13,23H,5-6,9,12H2,(H,22,26)
• InChIKey: AVTXGMLMKLWBFF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274915
• PubChem CID: 16408933

理论计算性质

• Acid pKa: 15.275182
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4809053
• LogD (pH = 7.4): 2.4814548
• Log P: 2.4814618
• 摩尔折射率: 112.4353 cm^3
• 极化性: 40.031322 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7
• 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