2-[5-(benzyloxy)-1H-indol-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 223434
• 分子式: C27H25N3O2
• 平均质量: 423.5063
• 单一同位素质量: 423.19467706
• SMILES: n1(c2c(cc1)cc(OCc1ccccc1)cc2)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cn1ccc2c1ccc(c2)OCc1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H25N3O2/c31-27(28-14-12-22-17-29-25-9-5-4-8-24(22)25)18-30-15-13-21-16-23(10-11-26(21)30)32-19-20-6-2-1-3-7-20/h1-11,13,15-17,29H,12,14,18-19H2,(H,28,31)
• InChIKey: IWIDFECJOBYMRO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279344
• PubChem CID: 49652223

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 15.433884
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.8690987
• LogD (pH = 7.4): 4.8690987
• Log P: 4.8690987
• 摩尔折射率: 126.3746 cm^3
• 极化性: 51.12008 Å^3
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 8

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds