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

• ChemBase ID: 855195
• Molecular Formular: C16H14N4O3
• Molecular Mass: 310.30736
• Monoisotopic Mass: 310.10659033
• SMILES: n1c(noc1CNCc1ccncc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(n1)CNCc1ccncc1
• InChI: InChI=1S/C16H14N4O3/c21-16(22)13-3-1-12(2-4-13)15-19-14(23-20-15)10-18-9-11-5-7-17-8-6-11/h1-8,18H,9-10H2,(H,21,22)
• InChIKey: GXPYKUHNRGUDHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8721056
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.58710414
• LogD (pH = 7.4): -1.2444348
• Log P: -0.5821502
• Molar Refractivity: 94.3721 cm^3
• Polarizability: 31.956455 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