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

• ChemBase编号: 372251
• 分子式: C27H34N2O4
• 平均质量: 450.56986
• 单一同位素质量: 450.25185758
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CNCc1cc(OC)ccc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCc1cccc(c1)OC
• InChI: InChI=1S/C27H34N2O4/c1-29(18-21-8-5-4-6-9-21)19-24(30)20-33-27-15-23(12-13-26(27)32-3)17-28-16-22-10-7-11-25(14-22)31-2/h4-15,24,28,30H,16-20H2,1-3H3
• InChIKey: RBYHWXBYVIFLKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 11
• 质子受体: 6
• 质子供体: 2
• Log P: 3.38
• LOG S: -3.34

JChem

• 可自由旋转的化学键: 13
• 里宾斯基五规则: true
• Acid pKa: 14.078853
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9581153
• LogD (pH = 7.4): 1.3736889
• Log P: 3.8958366
• 摩尔折射率: 131.9024 cm^3
• 极化性: 51.799057 Å^3
• 极化表面积: 63.19 Å^2