benzyl N-[2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]carbamate

• ChemBase编号: 795970
• 分子式: C20H21F3N2O2
• 平均质量: 378.3881496
• 单一同位素质量: 378.15551258
• SMILES: N(C(=O)OCc1ccccc1)C1c2c(ccc(c2)C(F)(F)F)NC(C1)CC
• Canonical SMILES: CCC1CC(NC(=O)OCc2ccccc2)c2c(N1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C20H21F3N2O2/c1-2-15-11-18(25-19(26)27-12-13-6-4-3-5-7-13)16-10-14(20(21,22)23)8-9-17(16)24-15/h3-10,15,18,24H,2,11-12H2,1H3,(H,25,26)
• InChIKey: QFJHZASJTPGNGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
• IUPAC传统名: benzyl N-[2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
• 别名: (2-ethyl-6-trifluoromethyl-1,2,3,4-tetrahydro-quinolin-4-yl)-carbamic acid benzyl ester

登记号

• CAS号: 474645-96-0

理论计算性质

• Acid pKa: 12.722668
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.490639
• LogD (pH = 7.4): 4.499436
• Log P: 4.499551
• 摩尔折射率: 97.8883 cm^3
• 极化性: 36.145443 Å^3
• 极化表面积: 50.36 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

• 纯度: 98%