1-(3-methanesulfonamidophenyl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

• ChemBase ID: 345011
• Molecular Formular: C14H20N4O5S
• Molecular Mass: 356.3974
• Monoisotopic Mass: 356.11544076
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCN2C(=O)OCCC2)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)C)NCCN1CCCOC1=O
• InChI: InChI=1S/C14H20N4O5S/c1-24(21,22)17-12-5-2-4-11(10-12)16-13(19)15-6-8-18-7-3-9-23-14(18)20/h2,4-5,10,17H,3,6-9H2,1H3,(H2,15,16,19)
• InChIKey: HLUWEWBMLKANPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methanesulfonamidophenyl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• IUPAC Traditional name: 1-(3-methanesulfonamidophenyl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• Synonyms: N-{3-[({[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]amino}carbonyl)amino]phenyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.482442
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7725494
• LogD (pH = 7.4): -0.7756772
• Log P: -0.77250934
• Molar Refractivity: 87.9879 cm^3
• Polarizability: 34.02529 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.48
• LOG S: -2.21
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 5