1-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-(oxolan-2-ylmethyl)urea

• ChemBase ID: 617722
• Molecular Formular: C14H16ClN3O4
• Molecular Mass: 325.74754
• Monoisotopic Mass: 325.08293369
• SMILES: c12c(OCC(=O)N1)c(cc(c2)NC(=O)NCC1OCCC1)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)c2c(c1)NC(=O)CO2)NCC1CCCO1
• InChI: InChI=1S/C14H16ClN3O4/c15-10-4-8(5-11-13(10)22-7-12(19)18-11)17-14(20)16-6-9-2-1-3-21-9/h4-5,9H,1-3,6-7H2,(H,18,19)(H2,16,17,20)
• InChIKey: WAZHAKQDKMYHJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-(oxolan-2-ylmethyl)urea
• IUPAC Traditional name: 1-(8-chloro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-3-(oxolan-2-ylmethyl)urea
• Synonyms: N-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N'-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.357723
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.90508795
• LogD (pH = 7.4): 0.90504307
• Log P: 0.90508854
• Molar Refractivity: 82.321 cm^3
• Polarizability: 30.545288 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.09
• LOG S: -2.51
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 3