N-{2-[(1S)-6-(benzyloxy)-5-bromo-7-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]ethyl}propanamide

• ChemBase编号: 161739
• 分子式: C23H28BrNO3
• 平均质量: 446.37732
• 单一同位素质量: 445.12525576
• SMILES: c1(c(c(c2c(c1)CC[C@H]2CCNC(=O)CC)CCO)OCc1ccccc1)Br
• Canonical SMILES: OCCc1c2[C@H](CCNC(=O)CC)CCc2cc(c1OCc1ccccc1)Br
• InChI: InChI=1S/C23H28BrNO3/c1-2-21(27)25-12-10-17-8-9-18-14-20(24)23(19(11-13-26)22(17)18)28-15-16-6-4-3-5-7-16/h3-7,14,17,26H,2,8-13,15H2,1H3,(H,25,27)/t17-/m0/s1
• InChIKey: OQGPZULDDZFCAN-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S)-6-(benzyloxy)-5-bromo-7-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]ethyl}propanamide
• IUPAC传统名: N-{2-[(1S)-6-(benzyloxy)-5-bromo-7-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]ethyl}propanamide
• 别名: (S)-N-[6-Benzyloxy-5-bromo-7-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-ylidene)ethyl]propanamide

登记号

• PubChem SID: 162255874
• PubChem CID: 71313878

理论计算性质

• Acid pKa: 14.837662
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.5452065
• LogD (pH = 7.4): 4.545207
• Log P: 4.545207
• 摩尔折射率: 116.0152 cm^3
• 极化性: 44.50717 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: Pale-Yellow Wax

详细说明

Toronto Research Chemicals - B286040

Intermediate in the production of Ramelteon.