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

• ChemBase编号: 714856
• 分子式: C23H32N2O5
• 平均质量: 416.51058
• 单一同位素质量: 416.23112213
• SMILES: N1(CC(COc2c(cc(cc2)CNCCOc2ccccc2)OC)O)CCOCC1
• Canonical SMILES: COc1cc(CNCCOc2ccccc2)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C23H32N2O5/c1-27-23-15-19(16-24-9-12-29-21-5-3-2-4-6-21)7-8-22(23)30-18-20(26)17-25-10-13-28-14-11-25/h2-8,15,20,24,26H,9-14,16-18H2,1H3
• InChIKey: VBMYEWAETJRGPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078624
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0813472
• LogD (pH = 7.4): 0.3748886
• Log P: 2.0301108
• 摩尔折射率: 115.8407 cm^3
• 极化性: 45.843674 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: -1.89
• 极化表面积: 72.42 Å^2
• 可自由旋转的化学键: 11