2-(4-{[3-(2-hydroxyethoxy)phenyl]methyl}morpholin-3-yl)acetic acid

• ChemBase编号: 452215
• 分子式: C15H21NO5
• 平均质量: 295.33094
• 单一同位素质量: 295.14197278
• SMILES: N1(C(CC(=O)O)COCC1)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCOCC1CC(=O)O
• InChI: InChI=1S/C15H21NO5/c17-5-7-21-14-3-1-2-12(8-14)10-16-4-6-20-11-13(16)9-15(18)19/h1-3,8,13,17H,4-7,9-11H2,(H,18,19)
• InChIKey: CUZRNEHXECUYLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(2-hydroxyethoxy)phenyl]methyl}morpholin-3-yl)acetic acid
• IUPAC传统名: (4-{[3-(2-hydroxyethoxy)phenyl]methyl}morpholin-3-yl)acetic acid
• 别名: {4-[3-(2-hydroxyethoxy)benzyl]morpholin-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2171133
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0143518
• LogD (pH = 7.4): -2.3733935
• Log P: -2.0124328
• 摩尔折射率: 76.8849 cm^3
• 极化性: 30.23918 Å^3
• 极化表面积: 79.23 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: 6
• 质子供体: 2
• Log P: -0.14
• LOG S: -3.31
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 7