methyl[3-(oxolan-2-yl)propyl]{[2-(trifluoromethoxy)phenyl]methyl}amine

• ChemBase编号: 429285
• 分子式: C16H22F3NO2
• 平均质量: 317.3465896
• 单一同位素质量: 317.16026361
• SMILES: C(Oc1c(CN(CCCC2OCCC2)C)cccc1)(F)(F)F
• Canonical SMILES: CN(Cc1ccccc1OC(F)(F)F)CCCC1CCCO1
• InChI: InChI=1S/C16H22F3NO2/c1-20(10-4-7-14-8-5-11-21-14)12-13-6-2-3-9-15(13)22-16(17,18)19/h2-3,6,9,14H,4-5,7-8,10-12H2,1H3
• InChIKey: BFLFUHAWWCSMBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(oxolan-2-yl)propyl]{[2-(trifluoromethoxy)phenyl]methyl}amine
• IUPAC传统名: methyl[3-(oxolan-2-yl)propyl]{[2-(trifluoromethoxy)phenyl]methyl}amine
• 别名: N-methyl-3-(tetrahydrofuran-2-yl)-N-[2-(trifluoromethoxy)benzyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3722466
• LogD (pH = 7.4): 3.0985076
• Log P: 4.3416657
• 摩尔折射率: 75.4357 cm^3
• 极化性: 30.12717 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.69
• LOG S: -3.66
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 8