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

• ChemBase ID: 583678
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)NCCc1c([nH]nc1C)C)cc2)CC
• Canonical SMILES: CCN1C(=O)COc2c1ccc(c2)NC(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H23N5O3/c1-4-23-15-6-5-13(9-16(15)26-10-17(23)24)20-18(25)19-8-7-14-11(2)21-22-12(14)3/h5-6,9H,4,7-8,10H2,1-3H3,(H,21,22)(H2,19,20,25)
• InChIKey: XYXCPOGFUXFIQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.301418
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7481855
• LogD (pH = 7.4): 0.7515353
• Log P: 0.7515787
• Molar Refractivity: 99.9222 cm^3
• Polarizability: 36.661434 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.22
• LOG S: -3.7
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 5