N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(1H-indol-3-yl)butanamide

• ChemBase编号: 219735
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: [nH]1cc(c2c1ccc(c2)F)CCNC(=O)CCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(NCCc1c[nH]c2c1cc(F)cc2)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H22FN3O/c23-17-8-9-21-19(12-17)16(14-26-21)10-11-24-22(27)7-3-4-15-13-25-20-6-2-1-5-18(15)20/h1-2,5-6,8-9,12-14,25-26H,3-4,7,10-11H2,(H,24,27)
• InChIKey: CTDFCOGXOZSYEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(1H-indol-3-yl)butanamide
• IUPAC传统名: N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(1H-indol-3-yl)butanamide

登记号

• PubChem SID: 164275645
• PubChem CID: 16409628

理论计算性质

• Acid pKa: 15.321591
• 质子受体: 1
• 质子供体: 3
• LogD (pH = 5.5): 4.2702246
• LogD (pH = 7.4): 4.270225
• Log P: 4.270225
• 摩尔折射率: 105.0435 cm^3
• 极化性: 42.267254 Å^3
• 极化表面积: 60.68 Å^2
• 可自由旋转的化学键: 7
• 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