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

• ChemBase编号: 221891
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1(c2c(cc1)cc(cc2)OC)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)ccn2CC(=O)NCCc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C22H23N3O3/c1-27-17-4-6-21-15(11-17)8-10-25(21)14-22(26)23-9-7-16-13-24-20-5-3-18(28-2)12-19(16)20/h3-6,8,10-13,24H,7,9,14H2,1-2H3,(H,23,26)
• InChIKey: HSCSXXDDZAVQGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-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-(5-methoxyindol-1-yl)acetamide

登记号

• PubChem SID: 164277801
• PubChem CID: 29148517

理论计算性质

• Acid pKa: 15.389431
• 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: 43.967712 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