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

• ChemBase编号: 549974
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(n(ccn1)CC)CNCc1cc(OCC(CN(Cc2ccccc2)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCc1nccn1CC
• InChI: InChI=1S/C25H34N4O3/c1-4-29-13-12-27-25(29)16-26-15-21-10-11-23(31-3)24(14-21)32-19-22(30)18-28(2)17-20-8-6-5-7-9-20/h5-14,22,26,30H,4,15-19H2,1-3H3
• InChIKey: PXOVATNOZNVSLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078851
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9576555
• LogD (pH = 7.4): 1.1895124
• Log P: 2.5886884
• 摩尔折射率: 127.3663 cm^3
• 极化性: 49.687862 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.83
• LOG S: -2.92
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 11