[(2-fluorophenyl)methyl](2-methoxyethyl)[(6-methoxypyridin-3-yl)methyl]amine

• ChemBase编号: 722700
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: c1(CN(Cc2cnc(cc2)OC)CCOC)c(F)cccc1
• Canonical SMILES: COCCN(Cc1ccccc1F)Cc1ccc(nc1)OC
• InChI: InChI=1S/C17H21FN2O2/c1-21-10-9-20(13-15-5-3-4-6-16(15)18)12-14-7-8-17(22-2)19-11-14/h3-8,11H,9-10,12-13H2,1-2H3
• InChIKey: DHLVMVWQSMPAPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluorophenyl)methyl](2-methoxyethyl)[(6-methoxypyridin-3-yl)methyl]amine
• IUPAC传统名: [(2-fluorophenyl)methyl](2-methoxyethyl)[(6-methoxypyridin-3-yl)methyl]amine
• 别名: (2-fluorobenzyl)(2-methoxyethyl)[(6-methoxypyridin-3-yl)methyl]amine

理论计算性质

JChem

• 极化性: 32.618683 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5784276
• LogD (pH = 7.4): 2.8439221
• Log P: 2.953956
• 摩尔折射率: 85.093 cm^3

Provided by Chembridge

• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.2