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

• ChemBase编号: 770003
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCCc1ccccc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCc1ccccc1)O)CC
• InChI: InChI=1S/C23H34N2O3/c1-4-25(5-2)17-21(26)18-28-22-12-11-20(15-23(22)27-3)16-24-14-13-19-9-7-6-8-10-19/h6-12,15,21,24,26H,4-5,13-14,16-18H2,1-3H3
• InChIKey: QYUARMILAOAQPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079097
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1683729
• LogD (pH = 7.4): -0.72239757
• Log P: 3.331312
• 摩尔折射率: 115.0788 cm^3
• 极化性: 45.14147 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 3.6
• LOG S: -2.77
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9