1-(diethylamino)-3-[4-({[(2,3-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol

• ChemBase编号: 574930
• 分子式: C22H30F2N2O3
• 平均质量: 408.4820064
• 单一同位素质量: 408.22244927
• SMILES: c1(c(CNCc2cc(c(OCC(CN(CC)CC)O)cc2)OC)cccc1F)F
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCc1cccc(c1F)F)O)CC
• InChI: InChI=1S/C22H30F2N2O3/c1-4-26(5-2)14-18(27)15-29-20-10-9-16(11-21(20)28-3)12-25-13-17-7-6-8-19(23)22(17)24/h6-11,18,25,27H,4-5,12-15H2,1-3H3
• InChIKey: FFMNQJASIBCFAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-[4-({[(2,3-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-[4-({[(2,3-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• 别名: 1-(diethylamino)-3-(4-{[(2,3-difluorobenzyl)amino]methyl}-2-methoxyphenoxy)-2-propanol

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.87
• LOG S: -3.94
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 8

JChem

• 质子供体: 2
• LogD (pH = 5.5): -2.3711607
• LogD (pH = 7.4): 0.8157129
• Log P: 3.3280547
• 摩尔折射率: 110.7566 cm^3
• 极化性: 42.684364 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true
• Acid pKa: 14.079081
• 质子受体: 5