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

• ChemBase编号: 222266
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCNC(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCCNC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C21H23N3O4/c1-24-13-16(15-6-4-5-7-17(15)24)21(26)23-11-10-22-20(25)14-8-9-18(27-2)19(12-14)28-3/h4-9,12-13H,10-11H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: WMSOGUSLUDSSKO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278176
• PubChem CID: 39377869

理论计算性质

• Acid pKa: 14.572412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9306946
• LogD (pH = 7.4): 1.9306949
• Log P: 1.9306949
• 摩尔折射率: 107.0068 cm^3
• 极化性: 41.275356 Å^3
• 极化表面积: 81.59 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