N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 225070
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1(nnnc1C)c1c(C(=O)NCCc2c3c([nH]c2)ccc(c3)OC)cccc1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1ccccc1n1nnnc1C)c[nH]2
• InChI: InChI=1S/C20H20N6O2/c1-13-23-24-25-26(13)19-6-4-3-5-16(19)20(27)21-10-9-14-12-22-18-8-7-15(28-2)11-17(14)18/h3-8,11-12,22H,9-10H2,1-2H3,(H,21,27)
• InChIKey: RZBATSVSAWGMIO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280980
• PubChem CID: 56723655

理论计算性质

• Acid pKa: 14.923539
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.162276
• LogD (pH = 7.4): 2.1622763
• Log P: 2.1622763
• 摩尔折射率: 108.326 cm^3
• 极化性: 41.24976 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 6
• 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