2-(4-bromophenoxy)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 74550
• 分子式: C18H17BrN2O2
• 平均质量: 373.24378
• 单一同位素质量: 372.04733979
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)COc1ccc(cc1)Br
• Canonical SMILES: O=C(COc1ccc(cc1)Br)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H17BrN2O2/c19-14-5-7-15(8-6-14)23-12-18(22)20-10-9-13-11-21-17-4-2-1-3-16(13)17/h1-8,11,21H,9-10,12H2,(H,20,22)
• InChIKey: VVLZEYQMIJTNNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-bromophenoxy)-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-bromophenoxy)-N-[2-(1H-indol-3-yl)ethyl]acetamide
• 别名: 2-(4-bromophenoxy)-N-(2-indol-3-ylethyl)ethanamide

登记号

• MDL号: MFCD00170646
• PubChem SID: 162039469
• PubChem CID: 2062213

理论计算性质

• Acid pKa: 14.476995
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5909402
• LogD (pH = 7.4): 3.5909402
• Log P: 3.5909402
• 摩尔折射率: 93.4016 cm^3
• 极化性: 37.04799 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true