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

• ChemBase编号: 397113
• 分子式: C22H36N4O3
• 平均质量: 404.54624
• 单一同位素质量: 404.27874103
• SMILES: c1(n(ccn1)CC)CN(Cc1cc(OCC(CN(CC)CC)O)c(cc1)OC)C
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN(Cc1nccn1CC)C)O)CC
• InChI: InChI=1S/C22H36N4O3/c1-6-25(7-2)15-19(27)17-29-21-13-18(9-10-20(21)28-5)14-24(4)16-22-23-11-12-26(22)8-3/h9-13,19,27H,6-8,14-17H2,1-5H3
• InChIKey: HCEWMVBROFAAJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.394292
• LogD (pH = 7.4): 0.043069858
• Log P: 1.9608791
• 摩尔折射率: 117.5456 cm^3
• 极化性: 45.61612 Å^3
• 极化表面积: 62.99 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: 1
• Log P: 2.11
• LOG S: -1.88
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 8