2-{[(benzylsulfamoyl)(methyl)amino]methyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 545422
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: S(=O)(=O)(N(Cc1[nH]c(=O)c2c(n1)cccc2)C)NCc1ccccc1
• Canonical SMILES: O=c1[nH]c(nc2c1cccc2)CN(S(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C17H18N4O3S/c1-21(25(23,24)18-11-13-7-3-2-4-8-13)12-16-19-15-10-6-5-9-14(15)17(22)20-16/h2-10,18H,11-12H2,1H3,(H,19,20,22)
• InChIKey: TUEPDBJGYLSRIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(benzylsulfamoyl)(methyl)amino]methyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-{[(benzylsulfamoyl)(methyl)amino]methyl}-3H-quinazolin-4-one
• Synonyms: N'-benzyl-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.613855
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8788412
• LogD (pH = 7.4): 0.8766344
• Log P: 0.8789669
• Molar Refractivity: 96.9751 cm^3
• Polarizability: 36.954037 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.24
• LOG S: -2.87
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4