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

• ChemBase编号: 667418
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CN(Cc1ncccc1)C)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CN(Cc1ccccn1)C)O)CC
• InChI: InChI=1S/C22H33N3O3/c1-5-25(6-2)16-20(26)17-28-21-11-10-18(13-22(21)27-4)14-24(3)15-19-9-7-8-12-23-19/h7-13,20,26H,5-6,14-17H2,1-4H3
• InChIKey: LZJLWZPTOGUBLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-(2-methoxy-4-{[methyl(pyridin-2-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-(2-methoxy-4-{[methyl(pyridin-2-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-(diethylamino)-3-(2-methoxy-4-{[methyl(2-pyridinylmethyl)amino]methyl}phenoxy)-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): -2.4771717
• LogD (pH = 7.4): 0.30620632
• Log P: 2.289498
• 摩尔折射率: 112.9394 cm^3
• 极化性: 44.304684 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.24
• LOG S: -1.73
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 8