1-(diethylamino)-3-[2-methoxy-5-({[(4-methoxyphenyl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 820314
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: c1(OCC(CN(CC)CC)O)c(ccc(c1)CNCc1ccc(cc1)OC)OC
• Canonical SMILES: CCN(CC(COc1cc(CNCc2ccc(cc2)OC)ccc1OC)O)CC
• InChI: InChI=1S/C23H34N2O4/c1-5-25(6-2)16-20(26)17-29-23-13-19(9-12-22(23)28-4)15-24-14-18-7-10-21(27-3)11-8-18/h7-13,20,24,26H,5-6,14-17H2,1-4H3
• InChIKey: VJGKAKJIWAWNRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-[2-methoxy-5-({[(4-methoxyphenyl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-[2-methoxy-5-({[(4-methoxyphenyl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(diethylamino)-3-(2-methoxy-5-{[(4-methoxybenzyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.0790825
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3911583
• LogD (pH = 7.4): -0.37315124
• Log P: 2.8849795
• 摩尔折射率: 116.787 cm^3
• 极化性: 45.877853 Å^3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.58
• LOG S: -2.3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 8