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

• ChemBase编号: 220096
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1(c2c(cc1)cc(cc2)OC)CCC(=O)NCCc1nc[nH]c1
• Canonical SMILES: COc1ccc2c(c1)ccn2CCC(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H20N4O2/c1-23-15-2-3-16-13(10-15)5-8-21(16)9-6-17(22)19-7-4-14-11-18-12-20-14/h2-3,5,8,10-12H,4,6-7,9H2,1H3,(H,18,20)(H,19,22)
• InChIKey: CAQOSLFDXJKOKZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276006
• PubChem CID: 17571948

理论计算性质

• Acid pKa: 13.100019
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.40512976
• LogD (pH = 7.4): 1.142203
• Log P: 1.1942298
• 摩尔折射率: 87.7519 cm^3
• 极化性: 34.868916 Å^3
• 极化表面积: 71.94 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