3-oxo-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase ID: 545419
• Molecular Formular: C17H15N5O3
• Molecular Mass: 337.3327
• Monoisotopic Mass: 337.11748937
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)c1cc2NC(=O)CNc2cc1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C17H15N5O3/c23-15-8-18-11-4-2-10(6-14(11)20-15)16(24)19-7-9-1-3-12-13(5-9)22-17(25)21-12/h1-6,18H,7-8H2,(H,19,24)(H,20,23)(H2,21,22,25)
• InChIKey: REPBDOJRKCCLOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC Traditional name: 3-oxo-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]-2,4-dihydro-1H-quinoxaline-6-carboxamide
• Synonyms: 3-oxo-N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.478133
• H Acceptors: 4
• H Donor: 5
• LogD (pH = 5.5): 0.3560077
• LogD (pH = 7.4): 0.35601288
• Log P: 0.35601634
• Molar Refractivity: 97.0802 cm^3
• Polarizability: 33.375286 Å^3
• Polar Surface Area: 111.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 5
• Log P: 0.57
• LOG S: -2.15
• Polar Surface Area: 118.88 Å^2
• Rotatable Bonds: 3