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

• ChemBase ID: 786562
• Molecular Formular: C15H18N6O3S
• Molecular Mass: 362.40682
• Monoisotopic Mass: 362.11610947
• SMILES: N1(C(=O)C(Oc2c1ccc(c2)NC(=O)NCCSc1[nH]nnc1)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OC(C(=O)N2C)C)NCCSc1cnn[nH]1
• InChI: InChI=1S/C15H18N6O3S/c1-9-14(22)21(2)11-4-3-10(7-12(11)24-9)18-15(23)16-5-6-25-13-8-17-20-19-13/h3-4,7-9H,5-6H2,1-2H3,(H2,16,18,23)(H,17,19,20)
• InChIKey: TUYSCLIDTDRXDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563874
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.49449307
• LogD (pH = 7.4): 0.2785799
• Log P: 0.4981369
• Molar Refractivity: 95.2201 cm^3
• Polarizability: 35.376884 Å^3
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.47
• LOG S: -3.1
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 5