1-(5-{[benzyl(2-hydroxyethyl)amino]methyl}-2-methoxyphenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 531958
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: c1(OCC(CN(C(C)C)C)O)c(ccc(c1)CN(Cc1ccccc1)CCO)OC
• Canonical SMILES: OCCN(Cc1ccccc1)Cc1ccc(c(c1)OCC(CN(C(C)C)C)O)OC
• InChI: InChI=1S/C24H36N2O4/c1-19(2)25(3)17-22(28)18-30-24-14-21(10-11-23(24)29-4)16-26(12-13-27)15-20-8-6-5-7-9-20/h5-11,14,19,22,27-28H,12-13,15-18H2,1-4H3
• InChIKey: FOOWJMHHSASREZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[benzyl(2-hydroxyethyl)amino]methyl}-2-methoxyphenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-(5-{[benzyl(2-hydroxyethyl)amino]methyl}-2-methoxyphenoxy)-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-(5-{[benzyl(2-hydroxyethyl)amino]methyl}-2-methoxyphenoxy)-3-[isopropyl(methyl)amino]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.065974
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1714554
• LogD (pH = 7.4): 0.054593127
• Log P: 2.7953637
• 摩尔折射率: 121.581 cm^3
• 极化性: 47.664894 Å^3
• 极化表面积: 65.4 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: 2.94
• LOG S: -1.87
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 11