3-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase ID: 320028
• Molecular Formular: C17H22N6O3
• Molecular Mass: 358.39498
• Monoisotopic Mass: 358.17533859
• SMILES: c1(ncnn1CC)C(NC(=O)Nc1cc2c(N(C(=O)CO2)CC)cc1)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)Nc1ccc2c(c1)OCC(=O)N2CC)C
• InChI: InChI=1S/C17H22N6O3/c1-4-22-13-7-6-12(8-14(13)26-9-15(22)24)21-17(25)20-11(3)16-18-10-19-23(16)5-2/h6-8,10-11H,4-5,9H2,1-3H3,(H2,20,21,25)
• InChIKey: XMVCBPOAVYBDHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea
• IUPAC Traditional name: 3-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1-(4-ethyl-3-oxo-2H-1,4-benzoxazin-7-yl)urea
• Synonyms: N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N'-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.240456
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.567842
• LogD (pH = 7.4): 0.56788
• Log P: 0.56788105
• Molar Refractivity: 108.3856 cm^3
• Polarizability: 35.888714 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.2
• LOG S: -2.84
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 5