2-{[3-(carboxymethyl)morpholin-4-yl]methyl}benzoic acid

• ChemBase编号: 641485
• 分子式: C14H17NO5
• 平均质量: 279.28848
• 单一同位素质量: 279.11067265
• SMILES: N1(Cc2c(C(=O)O)cccc2)C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1Cc1ccccc1C(=O)O
• InChI: InChI=1S/C14H17NO5/c16-13(17)7-11-9-20-6-5-15(11)8-10-3-1-2-4-12(10)14(18)19/h1-4,11H,5-9H2,(H,16,17)(H,18,19)
• InChIKey: HKHXVAVHXPIWKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(carboxymethyl)morpholin-4-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[3-(carboxymethyl)morpholin-4-yl]methyl}benzoic acid
• 别名: 2-{[3-(carboxymethyl)morpholin-4-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 2.8233135
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2888074
• LogD (pH = 7.4): -4.981372
• Log P: -1.7649293
• 摩尔折射率: 71.3856 cm^3
• 极化性: 27.613 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.6
• LOG S: -3.82
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5