1-(diethylamino)-3-[4-({[(3,5-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol

• ChemBase编号: 595364
• 分子式: C22H30F2N2O3
• 平均质量: 408.4820064
• 单一同位素质量: 408.22244927
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCc1cc(cc(c1)F)F)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCc1cc(F)cc(c1)F)O)CC
• InChI: InChI=1S/C22H30F2N2O3/c1-4-26(5-2)14-20(27)15-29-21-7-6-16(10-22(21)28-3)12-25-13-17-8-18(23)11-19(24)9-17/h6-11,20,25,27H,4-5,12-15H2,1-3H3
• InChIKey: XXWSCFIKDUJPKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-[4-({[(3,5-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-[4-({[(3,5-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• 别名: 1-(diethylamino)-3-(4-{[(3,5-difluorobenzyl)amino]methyl}-2-methoxyphenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079082
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6975725
• LogD (pH = 7.4): 0.46459264
• Log P: 3.3280547
• 摩尔折射率: 110.7566 cm^3
• 极化性: 42.686626 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.94
• LOG S: -3.13
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 8