N-[2-(1H-indol-3-yl)ethyl]-3-(5-methyl-1H-indol-1-yl)propanamide

• ChemBase编号: 223809
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: n1(c2c(cc1)cc(cc2)C)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCn1ccc2c1ccc(c2)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N3O/c1-16-6-7-21-17(14-16)9-12-25(21)13-10-22(26)23-11-8-18-15-24-20-5-3-2-4-19(18)20/h2-7,9,12,14-15,24H,8,10-11,13H2,1H3,(H,23,26)
• InChIKey: QTBIJJZDMLBAII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-3-(5-methyl-1H-indol-1-yl)propanamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-3-(5-methylindol-1-yl)propanamide

登记号

• PubChem SID: 164279719
• PubChem CID: 49652506

理论计算性质

• Acid pKa: 15.875458
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 4.052731
• LogD (pH = 7.4): 4.052731
• Log P: 4.052731
• 摩尔折射率: 105.0394 cm^3
• 极化性: 42.62965 Å^3
• 极化表面积: 49.82 Å^2
• 可自由旋转的化学键: 6
• 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