N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 789813
• Molecular Formular: C17H20N6O3
• Molecular Mass: 356.3791
• Monoisotopic Mass: 356.15968853
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)Nc2cc3oc(=O)n(c3cc2)CC)CCC1
• Canonical SMILES: CCn1c(=O)oc2c1ccc(c2)NC(=O)N1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C17H20N6O3/c1-3-22-12-7-6-11(9-14(12)26-17(22)25)19-16(24)23-8-4-5-13(23)15-18-10(2)20-21-15/h6-7,9,13H,3-5,8H2,1-2H3,(H,19,24)(H,18,20,21)
• InChIKey: AQRAJGMPVAEXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
• Synonyms: N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.333547
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5662447
• LogD (pH = 7.4): 1.5204614
• Log P: 1.5669134
• Molar Refractivity: 96.1736 cm^3
• Polarizability: 35.16902 Å^3
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.06
• LOG S: -3.16
• Polar Surface Area: 109.05 Å^2
• Rotatable Bonds: 3