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

• ChemBase ID: 754626
• Molecular Formular: C17H20N6O3
• Molecular Mass: 356.3791
• Monoisotopic Mass: 356.15968853
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)Nc2cc3N(C(=O)COc3cc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1[nH]nc(n1)C)Nc1ccc2c(c1)N(C)C(=O)CO2
• InChI: InChI=1S/C17H20N6O3/c1-10-18-16(21-20-10)12-4-3-7-23(12)17(25)19-11-5-6-14-13(8-11)22(2)15(24)9-26-14/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,19,25)(H,18,20,21)
• InChIKey: UPEQPNWDDAQXQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 0.812386
• LogD (pH = 7.4): 0.76660365
• Log P: 0.8130547
• Molar Refractivity: 95.9859 cm^3
• Polarizability: 35.176453 Å^3
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.333554
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 2
• Log P: -0.47
• LOG S: -2.71
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5