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

• ChemBase ID: 690494
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)NC(CCc1occc1)C)cc2)CC
• Canonical SMILES: CCN1C(=O)COc2c1ccc(c2)NC(=O)NC(CCc1ccco1)C
• InChI: InChI=1S/C19H23N3O4/c1-3-22-16-9-7-14(11-17(16)26-12-18(22)23)21-19(24)20-13(2)6-8-15-5-4-10-25-15/h4-5,7,9-11,13H,3,6,8,12H2,1-2H3,(H2,20,21,24)
• InChIKey: HBEIMSRNZUKONB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.287313
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8819461
• LogD (pH = 7.4): 1.8819455
• Log P: 1.8819461
• Molar Refractivity: 98.0583 cm^3
• Polarizability: 36.869835 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.14
• LOG S: -4.49
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6