1-(diethylamino)-3-[5-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol

• ChemBase编号: 400488
• 分子式: C23H33FN2O3
• 平均质量: 404.5181232
• 单一同位素质量: 404.24752115
• SMILES: c1(OCC(CN(CC)CC)O)c(ccc(c1)CNCc1c(ccc(c1)F)C)OC
• Canonical SMILES: CCN(CC(COc1cc(CNCc2cc(F)ccc2C)ccc1OC)O)CC
• InChI: InChI=1S/C23H33FN2O3/c1-5-26(6-2)15-21(27)16-29-23-11-18(8-10-22(23)28-4)13-25-14-19-12-20(24)9-7-17(19)3/h7-12,21,25,27H,5-6,13-16H2,1-4H3
• InChIKey: OPKHHKIIBUOGNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-[5-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-[5-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• 别名: 1-(diethylamino)-3-(5-{[(5-fluoro-2-methylbenzyl)amino]methyl}-2-methoxyphenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.0790825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5227885
• LogD (pH = 7.4): 0.5435584
• Log P: 3.698774
• 摩尔折射率: 115.5814 cm^3
• 极化性: 44.770916 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: 3.25
• LOG S: -3.12
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 8