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

• ChemBase编号: 225429
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1(c2c(cc1)c(OC)ccc2)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cn1ccc3c1cccc3OC)c[nH]2
• InChI: InChI=1S/C22H23N3O3/c1-27-16-6-7-19-18(12-16)15(13-24-19)8-10-23-22(26)14-25-11-9-17-20(25)4-3-5-21(17)28-2/h3-7,9,11-13,24H,8,10,14H2,1-2H3,(H,23,26)
• InChIKey: BUTZXRYDFQGYIY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281339
• PubChem CID: 56763630

理论计算性质

• Acid pKa: 15.413737
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9869545
• LogD (pH = 7.4): 2.9869545
• Log P: 2.9869545
• 摩尔折射率: 108.2252 cm^3
• 极化性: 43.9717 Å^3
• 极化表面积: 68.28 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