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

• ChemBase编号: 356507
• 分子式: C22H31FN2O3
• 平均质量: 390.4915432
• 单一同位素质量: 390.23187108
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCc1c(F)cccc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCc1ccccc1F)O)CC
• InChI: InChI=1S/C22H31FN2O3/c1-4-25(5-2)15-19(26)16-28-21-11-10-17(12-22(21)27-3)13-24-14-18-8-6-7-9-20(18)23/h6-12,19,24,26H,4-5,13-16H2,1-3H3
• InChIKey: OHELTUDQSDVDFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-[4-({[(2-fluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-[4-({[(2-fluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• 别名: 1-(diethylamino)-3-(4-{[(2-fluorobenzyl)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): -2.6928782
• LogD (pH = 7.4): 0.49520174
• Log P: 3.1853526
• 摩尔折射率: 110.5402 cm^3
• 极化性: 43.00678 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: 2.8
• LOG S: -2.86
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 8