5-methyl-6-({4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}sulfonyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 365446
• Molecular Formular: C15H14N4O5S
• Molecular Mass: 362.36046
• Monoisotopic Mass: 362.06849057
• SMILES: S(=O)(=O)(N1Cc2c(c(=O)[nH]cn2)CC1)c1cc2oc(=O)[nH]c2cc1C
• Canonical SMILES: O=c1oc2c([nH]1)cc(c(c2)S(=O)(=O)N1CCc2c(C1)nc[nH]c2=O)C
• InChI: InChI=1S/C15H14N4O5S/c1-8-4-10-12(24-15(21)18-10)5-13(8)25(22,23)19-3-2-9-11(6-19)16-7-17-14(9)20/h4-5,7H,2-3,6H2,1H3,(H,18,21)(H,16,17,20)
• InChIKey: VEEBMIQKZMEWIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-6-({4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}sulfonyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 5-methyl-6-{4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-ylsulfonyl}-3H-1,3-benzoxazol-2-one
• Synonyms: 7-[(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.993502
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.06372463
• LogD (pH = 7.4): -0.07374245
• Log P: -0.063594334
• Molar Refractivity: 89.8429 cm^3
• Polarizability: 33.655235 Å^3
• Polar Surface Area: 117.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.21
• LOG S: -2.88
• Polar Surface Area: 129.13 Å^2
• Rotatable Bonds: 1