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

• ChemBase编号: 372928
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: n1cn(cc1)CCCNCc1cc(OCC(CN(CC)CC)O)c(cc1)OC
• Canonical SMILES: CCN(CC(COc1cc(CNCCCn2cncc2)ccc1OC)O)CC
• InChI: InChI=1S/C21H34N4O3/c1-4-24(5-2)15-19(26)16-28-21-13-18(7-8-20(21)27-3)14-22-9-6-11-25-12-10-23-17-25/h7-8,10,12-13,17,19,22,26H,4-6,9,11,14-16H2,1-3H3
• InChIKey: ZDAOZYQYNBDRKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079093
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.7359447
• LogD (pH = 7.4): -2.7524524
• Log P: 1.2850642
• 摩尔折射率: 112.5171 cm^3
• 极化性: 43.776924 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.18
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 10