2-methoxy-N-{2-[(1-methyl-1H-indol-3-yl)formamido]ethyl}benzamide

• ChemBase编号: 222349
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCNC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)NCCNC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H21N3O3/c1-23-13-16(14-7-3-5-9-17(14)23)20(25)22-12-11-21-19(24)15-8-4-6-10-18(15)26-2/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: BPQHKGMFNYVEHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{2-[(1-methyl-1H-indol-3-yl)formamido]ethyl}benzamide
• IUPAC传统名: 2-methoxy-N-{2-[(1-methylindol-3-yl)formamido]ethyl}benzamide

登记号

• PubChem SID: 164278259
• PubChem CID: 39377978

理论计算性质

• Acid pKa: 14.099555
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.088366
• LogD (pH = 7.4): 2.088366
• Log P: 2.0883663
• 摩尔折射率: 100.5436 cm^3
• 极化性: 38.75788 Å^3
• 极化表面积: 72.36 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