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

• ChemBase ID: 660458
• Molecular Formular: C15H20N4O5S
• Molecular Mass: 368.4081
• Monoisotopic Mass: 368.11544076
• SMILES: S(=O)(=O)(N1CCC(NC(=O)Nc2cc3c(NC(=O)CO3)cc2)CC1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCC(=O)N2)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H20N4O5S/c1-25(22,23)19-6-4-10(5-7-19)16-15(21)17-11-2-3-12-13(8-11)24-9-14(20)18-12/h2-3,8,10H,4-7,9H2,1H3,(H,18,20)(H2,16,17,21)
• InChIKey: CRNOPNMLJZKUOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methanesulfonylpiperidin-4-yl)-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea
• IUPAC Traditional name: 3-(1-methanesulfonylpiperidin-4-yl)-1-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)urea
• Synonyms: N-[1-(methylsulfonyl)piperidin-4-yl]-N'-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.662005
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3688061
• LogD (pH = 7.4): -1.3688284
• Log P: -1.3688059
• Molar Refractivity: 92.5848 cm^3
• Polarizability: 35.12064 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.63
• LOG S: -2.66
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 2