[(2-chloro-6-fluorophenyl)methyl](ethyl)[(4-methyloxan-4-yl)methyl]amine

• ChemBase编号: 511007
• 分子式: C16H23ClFNO
• 平均质量: 299.8113232
• 单一同位素质量: 299.14522026
• SMILES: c1(CN(CC2(CCOCC2)C)CC)c(Cl)cccc1F
• Canonical SMILES: CCN(CC1(C)CCOCC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C16H23ClFNO/c1-3-19(12-16(2)7-9-20-10-8-16)11-13-14(17)5-4-6-15(13)18/h4-6H,3,7-12H2,1-2H3
• InChIKey: HRXPKQHFSWTWGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-6-fluorophenyl)methyl](ethyl)[(4-methyloxan-4-yl)methyl]amine
• IUPAC传统名: [(2-chloro-6-fluorophenyl)methyl](ethyl)[(4-methyloxan-4-yl)methyl]amine
• 别名: (2-chloro-6-fluorobenzyl)ethyl[(4-methyltetrahydro-2H-pyran-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4937676
• LogD (pH = 7.4): 3.2349865
• Log P: 3.8179848
• 摩尔折射率: 82.0621 cm^3
• 极化性: 31.76136 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.69
• LOG S: -3.53
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 5