2-({2-[(pyridin-2-ylmethyl)carbamoyl]phenyl}amino)acetic acid

• ChemBase ID: 822912
• Molecular Formular: C15H15N3O3
• Molecular Mass: 285.2979
• Monoisotopic Mass: 285.11134136
• SMILES: c1(C(=O)NCc2ncccc2)c(NCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)NCc1ccccn1
• InChI: InChI=1S/C15H15N3O3/c19-14(20)10-17-13-7-2-1-6-12(13)15(21)18-9-11-5-3-4-8-16-11/h1-8,17H,9-10H2,(H,18,21)(H,19,20)
• InChIKey: ROIKJUOASONAJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(pyridin-2-ylmethyl)carbamoyl]phenyl}amino)acetic acid
• IUPAC Traditional name: ({2-[(pyridin-2-ylmethyl)carbamoyl]phenyl}amino)acetic acid
• Synonyms: [(2-{[(pyridin-2-ylmethyl)amino]carbonyl}phenyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5353281
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.59377974
• LogD (pH = 7.4): -2.0740852
• Log P: 0.40094203
• Molar Refractivity: 78.245 cm^3
• Polarizability: 29.058014 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.04
• LOG S: -0.87
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 6