4-(1H-indol-3-yl)-N-{2-[3-(1H-indol-3-yl)propanamido]ethyl}butanamide

• ChemBase编号: 220867
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: [nH]1cc(c2c1cccc2)CCCC(=O)NCCNC(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCCc1c[nH]c2c1cccc2)NCCNC(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H28N4O2/c30-24(11-5-6-18-16-28-22-9-3-1-7-20(18)22)26-14-15-27-25(31)13-12-19-17-29-23-10-4-2-8-21(19)23/h1-4,7-10,16-17,28-29H,5-6,11-15H2,(H,26,30)(H,27,31)
• InChIKey: SSWJVUYUBWFXBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indol-3-yl)-N-{2-[3-(1H-indol-3-yl)propanamido]ethyl}butanamide
• IUPAC传统名: 4-(1H-indol-3-yl)-N-{2-[3-(1H-indol-3-yl)propanamido]ethyl}butanamide

登记号

• PubChem SID: 164276777
• PubChem CID: 42506947

理论计算性质

• Acid pKa: 15.449668
• 质子受体: 2
• 质子供体: 4
• LogD (pH = 5.5): 3.4151597
• LogD (pH = 7.4): 3.4151602
• Log P: 3.4151602
• 摩尔折射率: 122.176 cm^3
• 极化性: 49.37411 Å^3
• 极化表面积: 89.78 Å^2
• 可自由旋转的化学键: 10
• 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