3-ethyl-1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-(2-methoxyethyl)urea

• ChemBase ID: 460770
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)N(CCOC)CC)cc2)CC
• Canonical SMILES: COCCN(C(=O)Nc1ccc2c(c1)OCC(=O)N2CC)CC
• InChI: InChI=1S/C16H23N3O4/c1-4-18(8-9-22-3)16(21)17-12-6-7-13-14(10-12)23-11-15(20)19(13)5-2/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,17,21)
• InChIKey: XYLBVKUHPGVQRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.142092
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.63683736
• LogD (pH = 7.4): 0.63683665
• Log P: 0.63683736
• Molar Refractivity: 87.8148 cm^3
• Polarizability: 32.957237 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -2.93
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6