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

• ChemBase编号: 159693
• 分子式: C16H20BrNO2
• 平均质量: 338.2395
• 单一同位素质量: 337.06774089
• SMILES: c1(c(cc2c(c1)CC[C@H]2CCNC(=O)CC)OC=C)Br
• Canonical SMILES: CCC(=O)NCC[C@@H]1CCc2c1cc(OC=C)c(c2)Br
• InChI: InChI=1S/C16H20BrNO2/c1-3-16(19)18-8-7-11-5-6-12-9-14(17)15(20-4-2)10-13(11)12/h4,9-11H,2-3,5-8H2,1H3,(H,18,19)/t11-/m0/s1
• InChIKey: WWFFHGDWYBLXHO-NSHDSACASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162253828
• PubChem CID: 71313095

理论计算性质

• Acid pKa: 14.91259
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8040965
• LogD (pH = 7.4): 3.804097
• Log P: 3.804097
• 摩尔折射率: 83.5239 cm^3
• 极化性: 32.322674 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - A561430

Intermediate in the production of Ramelteon.