4-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 377014
• Molecular Formular: C15H16N4O2
• Molecular Mass: 284.31314
• Monoisotopic Mass: 284.12732577
• SMILES: N1(C(=O)COc2c1cccc2)CCc1nc(n[nH]1)C1CC1
• Canonical SMILES: O=C1COc2c(N1CCc1[nH]nc(n1)C1CC1)cccc2
• InChI: InChI=1S/C15H16N4O2/c20-14-9-21-12-4-2-1-3-11(12)19(14)8-7-13-16-15(18-17-13)10-5-6-10/h1-4,10H,5-9H2,(H,16,17,18)
• InChIKey: FDRMVWVOEVUHRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 4-[2-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)ethyl]-2H-1,4-benzoxazin-3-one
• Synonyms: 4-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.656232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6380742
• LogD (pH = 7.4): 1.6156973
• Log P: 1.6384526
• Molar Refractivity: 77.4651 cm^3
• Polarizability: 29.101746 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.85
• LOG S: -2.0
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4