(1S,9S)-11-[(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 205906
• Molecular Formular: C18H17N3O5S
• Molecular Mass: 387.40968
• Monoisotopic Mass: 387.08889166
• SMILES: S(=O)(=O)(N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)c1cc2oc(=O)[nH]c2cc1
• Canonical SMILES: O=c1oc2c([nH]1)ccc(c2)S(=O)(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C18H17N3O5S/c22-17-3-1-2-15-12-6-11(9-21(15)17)8-20(10-12)27(24,25)13-4-5-14-16(7-13)26-18(23)19-14/h1-5,7,11-12H,6,8-10H2,(H,19,23)
• InChIKey: DMOPJLCDXIUPCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-[(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-(2-oxo-3H-1,3-benzoxazol-6-ylsulfonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164261816
• PubChem CID: 1775308

CALCULATED PROPERTIES

• Acid pKa: 9.2328615
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.29795805
• LogD (pH = 7.4): 0.29201716
• Log P: 0.29803437
• Molar Refractivity: 100.4504 cm^3
• Polarizability: 37.486633 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds