[(2-fluoro-5-methoxyphenyl)methyl](methyl)[3-(oxolan-2-yl)propyl]amine

• ChemBase编号: 341565
• 分子式: C16H24FNO2
• 平均质量: 281.3656632
• 单一同位素质量: 281.17910723
• SMILES: c1(c(ccc(c1)OC)F)CN(CCCC1OCCC1)C
• Canonical SMILES: COc1ccc(c(c1)CN(CCCC1CCCO1)C)F
• InChI: InChI=1S/C16H24FNO2/c1-18(9-3-5-14-6-4-10-20-14)12-13-11-15(19-2)7-8-16(13)17/h7-8,11,14H,3-6,9-10,12H2,1-2H3
• InChIKey: GNZKGWJILDJKPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluoro-5-methoxyphenyl)methyl](methyl)[3-(oxolan-2-yl)propyl]amine
• IUPAC传统名: [(2-fluoro-5-methoxyphenyl)methyl](methyl)[3-(oxolan-2-yl)propyl]amine
• 别名: (2-fluoro-5-methoxybenzyl)methyl[3-(tetrahydrofuran-2-yl)propyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.31349853
• LogD (pH = 7.4): 2.0865383
• Log P: 2.8955846
• 摩尔折射率: 79.045 cm^3
• 极化性: 30.559065 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.62
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 7