2-chloro-1-(2,2,4,7-tetramethyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase编号: 15220
• 分子式: C15H20ClNO
• 平均质量: 265.7784
• 单一同位素质量: 265.12334195
• SMILES: c12N(C(CC(c1ccc(c2)C)C)(C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1c2cc(C)ccc2C(CC1(C)C)C
• InChI: InChI=1S/C15H20ClNO/c1-10-5-6-12-11(2)8-15(3,4)17(13(12)7-10)14(18)9-16/h5-7,11H,8-9H2,1-4H3
• InChIKey: VEFBUBYOMNKMMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-(2,2,4,7-tetramethyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC传统名: 2-chloro-1-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)ethanone
• 别名: 2-Chloro-1-(2,2,4,7-tetramethyl-3,4-dihydro-2H-quinolin-1-yl)-ethanone

登记号

• MDL号: MFCD03001177
• PubChem SID: 160978527
• PubChem CID: 3148506

理论计算性质

• Acid pKa: 16.740936
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.5944154
• LogD (pH = 7.4): 3.5944154
• Log P: 3.5944154
• 摩尔折射率: 75.3475 cm^3
• 极化性: 29.104723 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false