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

• ChemBase编号: 523028
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CNCCCOCC)OC
• Canonical SMILES: CCOCCCNCc1ccc(c(c1)OCC(CN(Cc1ccccc1)C)O)OC
• InChI: InChI=1S/C24H36N2O4/c1-4-29-14-8-13-25-16-21-11-12-23(28-3)24(15-21)30-19-22(27)18-26(2)17-20-9-6-5-7-10-20/h5-7,9-12,15,22,25,27H,4,8,13-14,16-19H2,1-3H3
• InChIKey: PDVRWECEFGTLCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078862
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3902998
• LogD (pH = 7.4): -0.54025584
• Log P: 2.698827
• 摩尔折射率: 121.4841 cm^3
• 极化性: 47.738438 Å^3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.18
• LOG S: -2.85
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 12