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

• ChemBase编号: 577522
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCCc1cc(OC)ccc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCc1cccc(c1)OC)O)CC
• InChI: InChI=1S/C24H36N2O4/c1-5-26(6-2)17-21(27)18-30-23-11-10-20(15-24(23)29-4)16-25-13-12-19-8-7-9-22(14-19)28-3/h7-11,14-15,21,25,27H,5-6,12-13,16-18H2,1-4H3
• InChIKey: JCRQGNUSTLCINB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079095
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3210568
• LogD (pH = 7.4): -0.8414538
• Log P: 3.1736407
• 摩尔折射率: 121.542 cm^3
• 极化性: 47.64634 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: 3.52
• LOG S: -2.65
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 9