4-(5-{[(2-methoxyethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid

• ChemBase编号: 752729
• 分子式: C13H15N3O4
• 平均质量: 277.2759
• 单一同位素质量: 277.10625598
• SMILES: n1c(noc1CNCCOC)c1ccc(C(=O)O)cc1
• Canonical SMILES: COCCNCc1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H15N3O4/c1-19-7-6-14-8-11-15-12(16-20-11)9-2-4-10(5-3-9)13(17)18/h2-5,14H,6-8H2,1H3,(H,17,18)
• InChIKey: CZQLXYWNSPQUMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[(2-methoxyethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• IUPAC传统名: 4-(5-{[(2-methoxyethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• 别名: 4-(5-{[(2-methoxyethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7219322
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2722192
• LogD (pH = 7.4): -1.7660795
• Log P: -1.2743721
• 摩尔折射率: 82.9599 cm^3
• 极化性: 27.675556 Å^3
• 极化表面积: 97.48 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: 7
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.15
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7