2-(3,4-dimethoxyphenyl)-N-{2-[(1-methyl-1H-indol-3-yl)formamido]ethyl}acetamide

• ChemBase编号: 222199
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCNC(=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NCCNC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C22H25N3O4/c1-25-14-17(16-6-4-5-7-18(16)25)22(27)24-11-10-23-21(26)13-15-8-9-19(28-2)20(12-15)29-3/h4-9,12,14H,10-11,13H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: NGQDQSIRTGOFHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-N-{2-[(1-methyl-1H-indol-3-yl)formamido]ethyl}acetamide
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-N-{2-[(1-methylindol-3-yl)formamido]ethyl}acetamide

登记号

• PubChem SID: 164278109
• PubChem CID: 39377775

理论计算性质

• Acid pKa: 14.973637
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9108602
• LogD (pH = 7.4): 1.9108603
• Log P: 1.9108603
• 摩尔折射率: 111.0582 cm^3
• 极化性: 43.331924 Å^3
• 极化表面积: 81.59 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