1-(diethylamino)-3-[2-methoxy-4-({[2-(propan-2-yloxy)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 818932
• 分子式: C20H36N2O4
• 平均质量: 368.51084
• 单一同位素质量: 368.26750764
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCCOC(C)C)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCOC(C)C)O)CC
• InChI: InChI=1S/C20H36N2O4/c1-6-22(7-2)14-18(23)15-26-19-9-8-17(12-20(19)24-5)13-21-10-11-25-16(3)4/h8-9,12,16,18,21,23H,6-7,10-11,13-15H2,1-5H3
• InChIKey: XFABQJPTVUBBLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-[2-methoxy-4-({[2-(propan-2-yloxy)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-(4-{[(2-isopropoxyethyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol
• 别名: 1-(diethylamino)-3-(4-{[(2-isopropoxyethyl)amino]methyl}-2-methoxyphenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079083
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.2618294
• LogD (pH = 7.4): -1.2773827
• Log P: 2.044585
• 摩尔折射率: 105.9221 cm^3
• 极化性: 41.82359 Å^3
• 极化表面积: 63.19 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: 6
• 质子供体: 2
• Log P: 2.37
• LOG S: -1.94
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 9