1-methoxy-3-(2-{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H-imidazol-1-yl)propan-2-ol

• ChemBase ID: 369220
• Molecular Formular: C19H18N2O2S
• Molecular Mass: 338.42342
• Monoisotopic Mass: 338.10889883
• SMILES: c12c(c3n(ccn3)CC(O)COC)cccc2c2c(s1)cccc2
• Canonical SMILES: COCC(Cn1ccnc1c1cccc2c1sc1c2cccc1)O
• InChI: InChI=1S/C19H18N2O2S/c1-23-12-13(22)11-21-10-9-20-19(21)16-7-4-6-15-14-5-2-3-8-17(14)24-18(15)16/h2-10,13,22H,11-12H2,1H3
• InChIKey: XZWSRZGSPZLPDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-3-(2-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H-imidazol-1-yl)propan-2-ol
• IUPAC Traditional name: 1-methoxy-3-(2-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}imidazol-1-yl)propan-2-ol
• Synonyms: 1-(2-dibenzo[b,d]thien-4-yl-1H-imidazol-1-yl)-3-methoxypropan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999451
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9351814
• LogD (pH = 7.4): 3.3851435
• Log P: 3.3975194
• Molar Refractivity: 105.5915 cm^3
• Polarizability: 39.74717 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.43
• LOG S: -5.71
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 5