2-(5-bromo-1H-indol-1-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide

• ChemBase编号: 225795
• 分子式: C23H25BrN2O3
• 平均质量: 457.3602
• 单一同位素质量: 456.10485467
• SMILES: n1(c2c(cc1)cc(cc2)Br)CC(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)Cn1ccc2c1ccc(c2)Br
• InChI: InChI=1S/C23H25BrN2O3/c1-28-20-5-2-18(3-6-20)23(9-12-29-13-10-23)16-25-22(27)15-26-11-8-17-14-19(24)4-7-21(17)26/h2-8,11,14H,9-10,12-13,15-16H2,1H3,(H,25,27)
• InChIKey: ISWSBJPYWREWMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-bromo-1H-indol-1-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide
• IUPAC传统名: 2-(5-bromoindol-1-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide

登记号

• PubChem SID: 164281705
• PubChem CID: 71753566

理论计算性质

• Acid pKa: 14.737448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7350736
• LogD (pH = 7.4): 3.7350736
• Log P: 3.7350736
• 摩尔折射率: 116.7173 cm^3
• 极化性: 46.220825 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 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