[(2-fluorophenyl)methyl](2-methoxyethyl)(oxolan-3-ylmethyl)amine

• ChemBase编号: 777635
• 分子式: C15H22FNO2
• 平均质量: 267.3390832
• 单一同位素质量: 267.16345717
• SMILES: c1(CN(CC2COCC2)CCOC)c(F)cccc1
• Canonical SMILES: COCCN(Cc1ccccc1F)CC1COCC1
• InChI: InChI=1S/C15H22FNO2/c1-18-9-7-17(10-13-6-8-19-12-13)11-14-4-2-3-5-15(14)16/h2-5,13H,6-12H2,1H3
• InChIKey: KWCWQVAUHBCCPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluorophenyl)methyl](2-methoxyethyl)(oxolan-3-ylmethyl)amine
• IUPAC传统名: [(2-fluorophenyl)methyl](2-methoxyethyl)(oxolan-3-ylmethyl)amine
• 别名: (2-fluorobenzyl)(2-methoxyethyl)(tetrahydrofuran-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.70616657
• LogD (pH = 7.4): 1.0644034
• Log P: 2.0291438
• 摩尔折射率: 74.4543 cm^3
• 极化性: 28.737446 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: 2.05
• LOG S: -1.89
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 7