N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)-1H-indole-6-carboxamide

• ChemBase编号: 228083
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c12n(ccc2ccc(c1)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC)CCOC
• Canonical SMILES: COCCn1ccc2c1cc(cc2)C(=O)NCCc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C23H25N3O3/c1-28-12-11-26-10-8-16-3-4-17(13-22(16)26)23(27)24-9-7-18-15-25-21-6-5-19(29-2)14-20(18)21/h3-6,8,10,13-15,25H,7,9,11-12H2,1-2H3,(H,24,27)
• InChIKey: AVYWVAZWVIJIMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)-1H-indole-6-carboxamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)indole-6-carboxamide

登记号

• PubChem SID: 164283993
• PubChem CID: 71755199

理论计算性质

• Acid pKa: 14.967715
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2772496
• LogD (pH = 7.4): 3.2772498
• Log P: 3.2772498
• 摩尔折射率: 113.9771 cm^3
• 极化性: 45.528156 Å^3
• 极化表面积: 68.28 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