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

• ChemBase编号: 324379
• 分子式: C13H15N3O4
• 平均质量: 277.2759
• 单一同位素质量: 277.10625598
• SMILES: n1c(noc1CNCCCO)c1ccc(C(=O)O)cc1
• Canonical SMILES: OCCCNCc1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H15N3O4/c17-7-1-6-14-8-11-15-12(16-20-11)9-2-4-10(5-3-9)13(18)19/h2-5,14,17H,1,6-8H2,(H,18,19)
• InChIKey: WEKVLTJHJKANDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7220864
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8213041
• LogD (pH = 7.4): -2.1478074
• Log P: -1.828732
• 摩尔折射率: 83.0741 cm^3
• 极化性: 27.60594 Å^3
• 极化表面积: 108.48 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: 3
• Log P: 1.47
• LOG S: -2.48
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 7