N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-oxo-1,3-oxazolidine-4-carboxamide

• ChemBase ID: 539062
• Molecular Formular: C17H15N5O3
• Molecular Mass: 337.3327
• Monoisotopic Mass: 337.11748937
• SMILES: n1(c2c(CNC(=O)C3NC(=O)OC3)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C1OCC(N1)C(=O)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C17H15N5O3/c23-16(13-9-25-17(24)21-13)19-8-11-4-3-7-18-15(11)22-10-20-12-5-1-2-6-14(12)22/h1-7,10,13H,8-9H2,(H,19,23)(H,21,24)
• InChIKey: YPTMDULBFSTUGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-oxo-1,3-oxazolidine-4-carboxamide
• IUPAC Traditional name: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-oxo-1,3-oxazolidine-4-carboxamide
• Synonyms: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-2-oxo-1,3-oxazolidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.72088
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.87231624
• LogD (pH = 7.4): 1.0147312
• Log P: 1.0169779
• Molar Refractivity: 98.2393 cm^3
• Polarizability: 34.94612 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.21
• LOG S: -3.15
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 4