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

• ChemBase编号: 227604
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(n(c2c(c1)cccc2)CCOC)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COCCn1c(cc2c1cccc2)C(=O)NCCc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C23H25N3O3/c1-28-12-11-26-21-6-4-3-5-16(21)13-22(26)23(27)24-10-9-17-15-25-20-8-7-18(29-2)14-19(17)20/h3-8,13-15,25H,9-12H2,1-2H3,(H,24,27)
• InChIKey: DKNDVEAVFHIHOM-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-2-carboxamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)indole-2-carboxamide

登记号

• PubChem SID: 164283514
• PubChem CID: 71754729

理论计算性质

• Acid pKa: 15.785055
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1972508
• LogD (pH = 7.4): 3.1972508
• Log P: 3.1972508
• 摩尔折射率: 113.8546 cm^3
• 极化性: 45.533092 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