(1R,2R)-1-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2,3-dihydro-1H-inden-2-ol

• ChemBase ID: 854606
• Molecular Formular: C19H17NO2
• Molecular Mass: 291.34378
• Monoisotopic Mass: 291.12592879
• SMILES: c1(nc2c(o1)ccc([C@H]1[C@@H](Cc3c1cccc3)O)c2)C1CC1
• Canonical SMILES: O[C@@H]1Cc2c([C@H]1c1ccc3c(c1)nc(o3)C1CC1)cccc2
• InChI: InChI=1S/C19H17NO2/c21-16-10-12-3-1-2-4-14(12)18(16)13-7-8-17-15(9-13)20-19(22-17)11-5-6-11/h1-4,7-9,11,16,18,21H,5-6,10H2/t16-,18-/m1/s1
• InChIKey: VCMILYXGQSUJHB-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-1-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2,3-dihydro-1H-inden-2-ol
• IUPAC Traditional name: (1R,2R)-1-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2,3-dihydro-1H-inden-2-ol
• Synonyms: (1R*,2R*)-1-(2-cyclopropyl-1,3-benzoxazol-5-yl)indan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.60044
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3424625
• LogD (pH = 7.4): 3.34247
• Log P: 3.3424702
• Molar Refractivity: 83.6803 cm^3
• Polarizability: 33.40377 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -3.86
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2