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

• ChemBase编号: 437943
• 分子式: C24H34N2O5
• 平均质量: 430.53716
• 单一同位素质量: 430.2467722
• SMILES: N1(CC(COc2c(cc(CN(CCOc3ccccc3)C)cc2)OC)O)CCOCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCOCC1)O)CN(CCOc1ccccc1)C
• InChI: InChI=1S/C24H34N2O5/c1-25(10-15-30-22-6-4-3-5-7-22)17-20-8-9-23(24(16-20)28-2)31-19-21(27)18-26-11-13-29-14-12-26/h3-9,16,21,27H,10-15,17-19H2,1-2H3
• InChIKey: ANKAOUSYXGCHPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078621
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4382823
• LogD (pH = 7.4): 1.3327967
• Log P: 2.413159
• 摩尔折射率: 121.1354 cm^3
• 极化性: 47.684586 Å^3
• 极化表面积: 63.63 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: 7
• 质子供体: 1
• Log P: 2.94
• LOG S: -1.55
• 极化表面积: 63.63 Å^2
• 可自由旋转的化学键: 11