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

• ChemBase编号: 759099
• 分子式: C22H30F2N2O3
• 平均质量: 408.4820064
• 单一同位素质量: 408.22244927
• SMILES: c1(OCC(CN(CC)CC)O)c(ccc(c1)CNCc1cc(c(cc1)F)F)OC
• Canonical SMILES: CCN(CC(COc1cc(CNCc2ccc(c(c2)F)F)ccc1OC)O)CC
• InChI: InChI=1S/C22H30F2N2O3/c1-4-26(5-2)14-18(27)15-29-22-11-17(7-9-21(22)28-3)13-25-12-16-6-8-19(23)20(24)10-16/h6-11,18,25,27H,4-5,12-15H2,1-3H3
• InChIKey: WMPZMBPQYNXOHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-[5-({[(3,4-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-[5-({[(3,4-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• 别名: 1-(diethylamino)-3-(5-{[(3,4-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): -2.7575715
• LogD (pH = 7.4): 0.3846148
• Log P: 3.3280547
• 摩尔折射率: 110.7566 cm^3
• 极化性: 42.684505 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: 2.87
• LOG S: -3.1
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 8