1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[(3-methylphenyl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 619377
• 分子式: C27H34N2O3
• 平均质量: 434.57046
• 单一同位素质量: 434.25694296
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CNCc1cc(ccc1)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCc1cccc(c1)C
• InChI: InChI=1S/C27H34N2O3/c1-21-8-7-11-23(14-21)16-28-17-24-12-13-26(31-3)27(15-24)32-20-25(30)19-29(2)18-22-9-5-4-6-10-22/h4-15,25,28,30H,16-20H2,1-3H3
• InChIKey: FXDKAGVRUBUGGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078854
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3698225
• LogD (pH = 7.4): 1.8720098
• Log P: 4.5669293
• 摩尔折射率: 130.4804 cm^3
• 极化性: 51.06744 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.96
• LOG S: -4.02
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 11