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

• ChemBase编号: 571211
• 分子式: C23H34N2O5
• 平均质量: 418.52646
• 单一同位素质量: 418.2467722
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CN(CCO)CCO)OC
• Canonical SMILES: OCCN(Cc1ccc(c(c1)OCC(CN(Cc1ccccc1)C)O)OC)CCO
• InChI: InChI=1S/C23H34N2O5/c1-24(15-19-6-4-3-5-7-19)17-21(28)18-30-23-14-20(8-9-22(23)29-2)16-25(10-12-26)11-13-27/h3-9,14,21,26-28H,10-13,15-18H2,1-2H3
• InChIKey: IWEAHIKPGUDYLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.053015
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.1674995
• LogD (pH = 7.4): -0.6534553
• Log P: 1.3318788
• 摩尔折射率: 118.7059 cm^3
• 极化性: 46.43844 Å^3
• 极化表面积: 85.63 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.73
• LOG S: -0.73
• 极化表面积: 85.63 Å^2
• 可自由旋转的化学键: 13