1-(2-methoxy-6-{[(3-phenylpropyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 762049
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: c1(OCC(CN2CCOCC2)O)c(CNCCCc2ccccc2)cccc1OC
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CNCCCc1ccccc1
• InChI: InChI=1S/C24H34N2O4/c1-28-23-11-5-10-21(17-25-12-6-9-20-7-3-2-4-8-20)24(23)30-19-22(27)18-26-13-15-29-16-14-26/h2-5,7-8,10-11,22,25,27H,6,9,12-19H2,1H3
• InChIKey: USEZCRVERKPEJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-6-{[(3-phenylpropyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-6-{[(3-phenylpropyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-(2-methoxy-6-{[(3-phenylpropyl)amino]methyl}phenoxy)-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078605
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3148099
• LogD (pH = 7.4): 0.985563
• Log P: 2.8437643
• 摩尔折射率: 119.2571 cm^3
• 极化性: 46.933002 Å^3
• 极化表面积: 63.19 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: 2
• Log P: 2.91
• LOG S: -1.85
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 11