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

• ChemBase编号: 219026
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: n1c(noc1CCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)c1ccncc1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCc1onc(n1)c1ccncc1)c[nH]2
• InChI: InChI=1S/C21H21N5O3/c1-28-16-2-3-18-17(12-16)15(13-24-18)8-11-23-19(27)4-5-20-25-21(26-29-20)14-6-9-22-10-7-14/h2-3,6-7,9-10,12-13,24H,4-5,8,11H2,1H3,(H,23,27)
• InChIKey: FCKKHLAPTDRMCK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274936
• PubChem CID: 16408952

理论计算性质

• Acid pKa: 15.187247
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2848213
• LogD (pH = 7.4): 2.2853706
• Log P: 2.2853775
• 摩尔折射率: 118.8985 cm^3
• 极化性: 42.544674 Å^3
• 极化表面积: 105.93 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