2-(2-hydroxyphenoxy)-1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}ethan-1-one

• ChemBase编号: 429406
• 分子式: C20H23NO5
• 平均质量: 357.40032
• 单一同位素质量: 357.15762284
• SMILES: N1(C(=O)COc2c(O)cccc2)CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)COc1ccccc1O
• InChI: InChI=1S/C20H23NO5/c1-24-16-6-4-5-15(11-16)12-17-13-21(9-10-25-17)20(23)14-26-19-8-3-2-7-18(19)22/h2-8,11,17,22H,9-10,12-14H2,1H3
• InChIKey: PQMLWBXFMLKEAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenoxy)-1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}ethan-1-one
• IUPAC传统名: 2-(2-hydroxyphenoxy)-1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}ethanone
• 别名: 2-{2-[2-(3-methoxybenzyl)-4-morpholinyl]-2-oxoethoxy}phenol

理论计算性质

JChem

• Acid pKa: 9.925739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3271155
• LogD (pH = 7.4): 2.3258479
• Log P: 2.3271317
• 摩尔折射率: 96.7778 cm^3
• 极化性: 37.796497 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.62
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6