13-[(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

• ChemBase ID: 756639
• Molecular Formular: C17H14N4O3S
• Molecular Mass: 354.38306
• Monoisotopic Mass: 354.07866133
• SMILES: c12nc3c(n1ccs2)C(Cn1c(=O)oc2c1cccc2)CC(=O)NC3
• Canonical SMILES: O=C1NCc2c(C(C1)Cn1c(=O)oc3c1cccc3)n1c(n2)scc1
• InChI: InChI=1S/C17H14N4O3S/c22-14-7-10(9-21-12-3-1-2-4-13(12)24-17(21)23)15-11(8-18-14)19-16-20(15)5-6-25-16/h1-6,10H,7-9H2,(H,18,22)
• InChIKey: VOGXBRUIRPJQOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-[(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• IUPAC Traditional name: 13-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• Synonyms: 5-[(2-oxo-1,3-benzoxazol-3(2H)-yl)methyl]-5,6,8,9-tetrahydro-7H-[1,3]thiazolo[3',2':1,2]imidazo[4,5-c]azepin-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.409138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56753916
• LogD (pH = 7.4): 0.57314235
• Log P: 0.5732147
• Molar Refractivity: 101.6241 cm^3
• Polarizability: 34.316746 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.48
• LOG S: -2.19
• Polar Surface Area: 81.54 Å^2
• Rotatable Bonds: 2