3-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: 863037
• Molecular Formular: C15H14N4O5S
• Molecular Mass: 362.36046
• Monoisotopic Mass: 362.06849057
• SMILES: S(=O)(=O)(N1Cc2c(c(=O)[nH]cn2)CC1)c1cc2oc(=O)n(c2cc1)C
• Canonical SMILES: O=c1[nH]cnc2c1CCN(C2)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C
• InChI: InChI=1S/C15H14N4O5S/c1-18-12-3-2-9(6-13(12)24-15(18)21)25(22,23)19-5-4-10-11(7-19)16-8-17-14(10)20/h2-3,6,8H,4-5,7H2,1H3,(H,16,17,20)
• InChIKey: VBJUCSWBDWTJLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-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: 3-methyl-6-{4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-ylsulfonyl}-1,3-benzoxazol-2-one
• Synonyms: 7-[(3-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: 9.364621
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.71300334
• LogD (pH = 7.4): -0.7170989
• Log P: -0.71294963
• Molar Refractivity: 87.9176 cm^3
• Polarizability: 33.72508 Å^3
• Polar Surface Area: 108.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.53
• LOG S: -2.29
• Polar Surface Area: 118.27 Å^2
• Rotatable Bonds: 1