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

• ChemBase编号: 697924
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: N1(CC(COc2c(cc(cc2)CNCCc2ccccc2)OC)O)CCOCC1
• Canonical SMILES: COc1cc(CNCCc2ccccc2)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C23H32N2O4/c1-27-23-15-20(16-24-10-9-19-5-3-2-4-6-19)7-8-22(23)29-18-21(26)17-25-11-13-28-14-12-25/h2-8,15,21,24,26H,9-14,16-18H2,1H3
• InChIKey: ZIWGIAOYJLXTHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078635
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8512843
• LogD (pH = 7.4): 0.14376926
• Log P: 2.3991957
• 摩尔折射率: 114.6561 cm^3
• 极化性: 45.089268 Å^3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.53
• LOG S: -2.25
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 10