(3S,4S)-3-hydroxy-4-(2-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H-imidazol-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 668699
• Molecular Formular: C19H16N2O4S
• Molecular Mass: 368.40634
• Monoisotopic Mass: 368.083078
• SMILES: S1(=O)(=O)C[C@@H](n2c(c3c4oc5c(c4ccc3)cccc5)ncc2)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1n1ccnc1c1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C19H16N2O4S/c22-16-11-26(23,24)10-15(16)21-9-8-20-19(21)14-6-3-5-13-12-4-1-2-7-17(12)25-18(13)14/h1-9,15-16,22H,10-11H2/t15-,16-/m1/s1
• InChIKey: RHUSHKCFAADFLI-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-hydroxy-4-(2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H-imidazol-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: (3S,4S)-3-hydroxy-4-(2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}imidazol-1-yl)-1λ^6-thiolane-1,1-dione
• Synonyms: (3S*,4S*)-4-(2-dibenzo[b,d]furan-4-yl-1H-imidazol-1-yl)tetrahydrothiophene-3-ol 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.543496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0027672
• LogD (pH = 7.4): 1.3627849
• Log P: 1.3710123
• Molar Refractivity: 105.4144 cm^3
• Polarizability: 40.742107 Å^3
• Polar Surface Area: 85.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -4.45
• Polar Surface Area: 85.33 Å^2
• Rotatable Bonds: 2