2-hydroxy-5-{[2-(2-methoxyethyl)morpholin-4-yl]methyl}benzoic acid

• ChemBase编号: 761879
• 分子式: C15H21NO5
• 平均质量: 295.33094
• 单一同位素质量: 295.14197278
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CC(OCC1)CCOC)O
• Canonical SMILES: COCCC1OCCN(C1)Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C15H21NO5/c1-20-6-4-12-10-16(5-7-21-12)9-11-2-3-14(17)13(8-11)15(18)19/h2-3,8,12,17H,4-7,9-10H2,1H3,(H,18,19)
• InChIKey: RLMAZMDRJLYTKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-{[2-(2-methoxyethyl)morpholin-4-yl]methyl}benzoic acid
• IUPAC传统名: 2-hydroxy-5-{[2-(2-methoxyethyl)morpholin-4-yl]methyl}benzoic acid
• 别名: 2-hydroxy-5-{[2-(2-methoxyethyl)morpholin-4-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 2.275359
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9560721
• LogD (pH = 7.4): -1.448737
• Log P: -0.9430067
• 摩尔折射率: 78.4914 cm^3
• 极化性: 30.213629 Å^3
• 极化表面积: 79.23 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: 6
• 质子供体: 2
• Log P: 1.14
• LOG S: -1.75
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 6