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

• ChemBase ID: 711979
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)NCCCCC1OCCC1)cc2)CC
• Canonical SMILES: CCN1C(=O)COc2c1ccc(c2)NC(=O)NCCCCC1CCCO1
• InChI: InChI=1S/C19H27N3O4/c1-2-22-16-9-8-14(12-17(16)26-13-18(22)23)21-19(24)20-10-4-3-6-15-7-5-11-25-15/h8-9,12,15H,2-7,10-11,13H2,1H3,(H2,20,21,24)
• InChIKey: PUCVVGWHFHCYKY-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-(oxolan-2-yl)butyl]urea
• IUPAC Traditional name: 1-(4-ethyl-3-oxo-2H-1,4-benzoxazin-7-yl)-3-[4-(oxolan-2-yl)butyl]urea
• Synonyms: N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N'-[4-(tetrahydrofuran-2-yl)butyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.309072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5438089
• LogD (pH = 7.4): 1.5438085
• Log P: 1.5438089
• Molar Refractivity: 99.4917 cm^3
• Polarizability: 37.740288 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.14
• LOG S: -3.66
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7