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

• ChemBase编号: 221144
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: [nH]1cc(c2c1cccc2)CCCC(=O)NCCNC(=O)CCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(NCCNC(=O)CCCc1c[nH]c2c1cccc2)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H30N4O2/c31-25(13-5-7-19-17-29-23-11-3-1-9-21(19)23)27-15-16-28-26(32)14-6-8-20-18-30-24-12-4-2-10-22(20)24/h1-4,9-12,17-18,29-30H,5-8,13-16H2,(H,27,31)(H,28,32)
• InChIKey: SQVVVWVLSJGFBD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277054
• PubChem CID: 42507266

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 15.467554
• 质子受体: 2
• 质子供体: 4
• LogD (pH = 5.5): 3.859728
• LogD (pH = 7.4): 3.8597288
• Log P: 3.8597288
• 摩尔折射率: 126.777 cm^3
• 极化性: 51.22059 Å^3
• 极化表面积: 89.78 Å^2
• 可自由旋转的化学键: 11

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds