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

• ChemBase编号: 851341
• 分子式: C23H32N2O5
• 平均质量: 416.51058
• 单一同位素质量: 416.23112213
• SMILES: c1(OCC(CN2CCOCC2)O)c(CNCCOc2ccccc2)cccc1OC
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CNCCOc1ccccc1
• InChI: InChI=1S/C23H32N2O5/c1-27-22-9-5-6-19(16-24-10-13-29-21-7-3-2-4-8-21)23(22)30-18-20(26)17-25-11-14-28-15-12-25/h2-9,20,24,26H,10-18H2,1H3
• InChIKey: CHSJWGKHEWFOMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0786
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8305959
• LogD (pH = 7.4): 0.82674664
• Log P: 2.0301108
• 摩尔折射率: 115.8407 cm^3
• 极化性: 45.84391 Å^3
• 极化表面积: 72.42 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: 2
• Log P: 2.4
• LOG S: -0.68
• 极化表面积: 72.42 Å^2
• 可自由旋转的化学键: 11