N-[2-(1H-indol-3-yl)ethyl]-3-(4-methyl-1H-indol-1-yl)propanamide

• ChemBase编号: 224735
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: n1(c2c(cc1)c(ccc2)C)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCn1ccc2c1cccc2C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N3O/c1-16-5-4-8-21-18(16)10-13-25(21)14-11-22(26)23-12-9-17-15-24-20-7-3-2-6-19(17)20/h2-8,10,13,15,24H,9,11-12,14H2,1H3,(H,23,26)
• InChIKey: NOMRFTWFRSNCLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-3-(4-methyl-1H-indol-1-yl)propanamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-3-(4-methylindol-1-yl)propanamide

登记号

• PubChem SID: 164280645
• PubChem CID: 52905258

理论计算性质

• Acid pKa: 15.877275
• 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: 42.63017 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