2-chloro-N-[(1S,2S)-1-hydroxy-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide

• ChemBase编号: 178353
• 分子式: C13H16ClNO3
• 平均质量: 269.72404
• 单一同位素质量: 269.08187106
• SMILES: C1c2c([C@@H]([C@H](C1)NC(=O)CCl)O)cc(cc2)OC
• Canonical SMILES: COc1cc2[C@H](O)[C@H](CCc2cc1)NC(=O)CCl
• InChI: InChI=1S/C13H16ClNO3/c1-18-9-4-2-8-3-5-11(15-12(16)7-14)13(17)10(8)6-9/h2,4,6,11,13,17H,3,5,7H2,1H3,(H,15,16)/t11-,13-/m0/s1
• InChIKey: KSFNBSBMXHMADM-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[(1S,2S)-1-hydroxy-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide
• IUPAC传统名: 2-chloro-N-[(1S,2S)-1-hydroxy-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide
• 别名: N-[(1S,2S)-1,2,3,4-Tetrahydro-1-hydroxy-7-methoxy-2-naphthalenyl]-chloroacetamide; trans-2-Chloro-N-(1,2,3,4-tetrahydro-1-hydroxy-7-methoxy-2-naphthalenyl)acetamide

登记号

• CAS号: 99833-89-3
• PubChem SID: 164234263
• PubChem CID: 40642454

理论计算性质

• LogD (pH = 7.4): 1.2113879
• Log P: 1.2114227
• 摩尔折射率: 68.7349 cm^3
• 极化性: 26.856436 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.443319
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2114222

分子性质

理化性质

• 溶解度: Acetone; Dichloromethane
• 外观: White Powder

参考文献

• Dijkstra, D., et al.: J. Med. Chem., 45, 3022 (2002)