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

• ChemBase编号: 222665
• 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)COc1ccccc1
• Canonical SMILES: O=C(COc1ccccc1)NCCNC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H21N3O3/c1-23-13-17(16-9-5-6-10-18(16)23)20(25)22-12-11-21-19(24)14-26-15-7-3-2-4-8-15/h2-10,13H,11-12,14H2,1H3,(H,21,24)(H,22,25)
• InChIKey: YRJHKAWGPPMFRX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278575
• PubChem CID: 33261987

理论计算性质

• Acid pKa: 14.850163
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9087665
• LogD (pH = 7.4): 1.9087666
• Log P: 1.9087666
• 摩尔折射率: 99.372 cm^3
• 极化性: 38.97644 Å^3
• 极化表面积: 72.36 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