4-(4-{[2-(2-hydroxyethyl)morpholin-4-yl]methyl}phenyl)-2-methylbutan-2-ol

• ChemBase编号: 735462
• 分子式: C18H29NO3
• 平均质量: 307.42776
• 单一同位素质量: 307.21474379
• SMILES: N1(Cc2ccc(CCC(O)(C)C)cc2)CC(OCC1)CCO
• Canonical SMILES: OCCC1OCCN(C1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H29NO3/c1-18(2,21)9-7-15-3-5-16(6-4-15)13-19-10-12-22-17(14-19)8-11-20/h3-6,17,20-21H,7-14H2,1-2H3
• InChIKey: JTSMWHAHWAHBSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(2-hydroxyethyl)morpholin-4-yl]methyl}phenyl)-2-methylbutan-2-ol
• IUPAC传统名: 4-(4-{[2-(2-hydroxyethyl)morpholin-4-yl]methyl}phenyl)-2-methylbutan-2-ol
• 别名: 4-(4-{[2-(2-hydroxyethyl)-4-morpholinyl]methyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.266467
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18314178
• LogD (pH = 7.4): 1.6123289
• Log P: 1.7887987
• 摩尔折射率: 89.732 cm^3
• 极化性: 35.073944 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -1.3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 7