1-(diethylamino)-3-[4-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol

• ChemBase编号: 628674
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: n1c(c[nH]c1)CCNCc1cc(c(OCC(CN(CC)CC)O)cc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCc1nc[nH]c1)O)CC
• InChI: InChI=1S/C20H32N4O3/c1-4-24(5-2)13-18(25)14-27-19-7-6-16(10-20(19)26-3)11-21-9-8-17-12-22-15-23-17/h6-7,10,12,15,18,21,25H,4-5,8-9,11,13-14H2,1-3H3,(H,22,23)
• InChIKey: OHZGEYATZLGMSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-[4-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-[4-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• 别名: 1-(diethylamino)-3-[4-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 13.926201
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.8041472
• LogD (pH = 7.4): -2.6084156
• Log P: 1.2426653
• 摩尔折射率: 107.4558 cm^3
• 极化性: 41.939373 Å^3
• 极化表面积: 82.64 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: 6
• 质子供体: 3
• Log P: 1.2
• LOG S: -1.57
• 极化表面积: 82.64 Å^2
• 可自由旋转的化学键: 9