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

• ChemBase编号: 863788
• 分子式: C26H41N3O3
• 平均质量: 443.62204
• 单一同位素质量: 443.31479219
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CN(CCN(CC)CC)C)OC
• Canonical SMILES: CCN(CCN(Cc1ccc(c(c1)OCC(CN(Cc1ccccc1)C)O)OC)C)CC
• InChI: InChI=1S/C26H41N3O3/c1-6-29(7-2)16-15-27(3)19-23-13-14-25(31-5)26(17-23)32-21-24(30)20-28(4)18-22-11-9-8-10-12-22/h8-14,17,24,30H,6-7,15-16,18-21H2,1-5H3
• InChIKey: OGEIYOQQBBHYAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078869
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0258632
• LogD (pH = 7.4): -0.006369953
• Log P: 3.444343
• 摩尔折射率: 133.6376 cm^3
• 极化性: 52.27581 Å^3
• 极化表面积: 48.41 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: 1
• Log P: 4.28
• LOG S: -1.42
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 11