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

• ChemBase ID: 749825
• Molecular Formular: C16H14N4O3
• Molecular Mass: 310.30736
• Monoisotopic Mass: 310.10659033
• SMILES: n1c(noc1CNCc1ncccc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(n1)CNCc1ccccn1
• InChI: InChI=1S/C16H14N4O3/c21-16(22)12-6-4-11(5-7-12)15-19-14(23-20-15)10-17-9-13-3-1-2-8-18-13/h1-8,17H,9-10H2,(H,21,22)
• InChIKey: UCXRCUQQRFIQKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{[(pyridin-2-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• IUPAC Traditional name: 4-(5-{[(pyridin-2-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• Synonyms: 4-(5-{[(pyridin-2-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2675695
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.061612654
• LogD (pH = 7.4): -1.2276073
• Log P: 0.041111186
• Molar Refractivity: 93.8499 cm^3
• Polarizability: 31.95752 Å^3
• Polar Surface Area: 101.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.5
• LOG S: -2.3
• Polar Surface Area: 101.14 Å^2
• Rotatable Bonds: 6