(1R,2R)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydro-1H-inden-2-ol

• ChemBase ID: 660451
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: n1c(oc(n1)C)c1ccc([C@H]2[C@@H](Cc3c2cccc3)O)cc1
• Canonical SMILES: O[C@@H]1Cc2c([C@H]1c1ccc(cc1)c1nnc(o1)C)cccc2
• InChI: InChI=1S/C18H16N2O2/c1-11-19-20-18(22-11)13-8-6-12(7-9-13)17-15-5-3-2-4-14(15)10-16(17)21/h2-9,16-17,21H,10H2,1H3/t16-,17-/m1/s1
• InChIKey: FYOFEQZZRQEYRE-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydro-1H-inden-2-ol
• IUPAC Traditional name: (1R,2R)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydro-1H-inden-2-ol
• Synonyms: (1R*,2R*)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]indan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.593125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.222264
• LogD (pH = 7.4): 2.2222643
• Log P: 2.2222643
• Molar Refractivity: 95.6432 cm^3
• Polarizability: 32.32407 Å^3
• Polar Surface Area: 59.15 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: 1.74
• LOG S: -2.82
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2