3-methyl-4-oxo-N-[(4-sulfamoylphenyl)methyl]-3,4-dihydroquinazoline-7-carboxamide

• ChemBase ID: 362160
• Molecular Formular: C17H16N4O4S
• Molecular Mass: 372.39834
• Monoisotopic Mass: 372.08922601
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2cc3c(c(=O)n(cn3)C)cc2)cc1)N
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H16N4O4S/c1-21-10-20-15-8-12(4-7-14(15)17(21)23)16(22)19-9-11-2-5-13(6-3-11)26(18,24)25/h2-8,10H,9H2,1H3,(H,19,22)(H2,18,24,25)
• InChIKey: PPMSVZRSFIOHOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-oxo-N-[(4-sulfamoylphenyl)methyl]-3,4-dihydroquinazoline-7-carboxamide
• IUPAC Traditional name: 3-methyl-4-oxo-N-[(4-sulfamoylphenyl)methyl]quinazoline-7-carboxamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217162
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3528835
• LogD (pH = 7.4): 0.35264805
• Log P: 0.3532381
• Molar Refractivity: 98.5417 cm^3
• Polarizability: 36.44041 Å^3
• Polar Surface Area: 121.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.47
• LOG S: -2.82
• Polar Surface Area: 124.15 Å^2
• Rotatable Bonds: 4