4-(2,1,3-benzoxadiazol-5-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 610347
• Molecular Formular: C16H13N5O2S
• Molecular Mass: 339.37172
• Monoisotopic Mass: 339.07899568
• SMILES: c12c(ncn(c1=O)Cc1cc3c(non3)cc1)sc1c2CCNC1
• Canonical SMILES: O=c1n(cnc2c1c1CCNCc1s2)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C16H13N5O2S/c22-16-14-10-3-4-17-6-13(10)24-15(14)18-8-21(16)7-9-1-2-11-12(5-9)20-23-19-11/h1-2,5,8,17H,3-4,6-7H2
• InChIKey: NKOXBOJPYZRYRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,1,3-benzoxadiazol-5-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-(2,1,3-benzoxadiazol-5-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-(2,1,3-benzoxadiazol-5-ylmethyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9118237
• LogD (pH = 7.4): 0.81471145
• Log P: 1.7000283
• Molar Refractivity: 91.0929 cm^3
• Polarizability: 34.00776 Å^3
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.15
• LOG S: -2.65
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 2