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

• ChemBase编号: 402207
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CN(CCO)CC)OC
• Canonical SMILES: OCCN(Cc1ccc(c(c1)OCC(CN(Cc1ccccc1)C)O)OC)CC
• InChI: InChI=1S/C23H34N2O4/c1-4-25(12-13-26)16-20-10-11-22(28-3)23(14-20)29-18-21(27)17-24(2)15-19-8-6-5-7-9-19/h5-11,14,21,26-27H,4,12-13,15-18H2,1-3H3
• InChIKey: BJTVYJBJPUFSCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.065747
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5115523
• LogD (pH = 7.4): -0.044870205
• Log P: 2.3787887
• 摩尔折射率: 117.1622 cm^3
• 极化性: 45.8216 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: 2.78
• LOG S: -1.09
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 11