1-(diethylamino)-3-(2-methoxy-5-{[(1-phenylcyclopropyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 592526
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: C1(CC1)(NCc1cc(OCC(CN(CC)CC)O)c(cc1)OC)c1ccccc1
• Canonical SMILES: CCN(CC(COc1cc(CNC2(CC2)c2ccccc2)ccc1OC)O)CC
• InChI: InChI=1S/C24H34N2O3/c1-4-26(5-2)17-21(27)18-29-23-15-19(11-12-22(23)28-3)16-25-24(13-14-24)20-9-7-6-8-10-20/h6-12,15,21,25,27H,4-5,13-14,16-18H2,1-3H3
• InChIKey: XPVRTZCQQORZBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-(2-methoxy-5-{[(1-phenylcyclopropyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-(2-methoxy-5-{[(1-phenylcyclopropyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-(diethylamino)-3-(2-methoxy-5-{[(1-phenylcyclopropyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079082
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.768046
• LogD (pH = 7.4): 0.31396437
• Log P: 3.431984
• 摩尔折射率: 117.4246 cm^3
• 极化性: 46.326427 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 3.0
• LOG S: -3.15
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 8