N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 836259
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: n1c(oc2c1ccc(C(=O)N[C@@H]1c3c(C[C@H]1O)cccc3)c2)C
• Canonical SMILES: O[C@@H]1Cc2c([C@H]1NC(=O)c1ccc3c(c1)oc(n3)C)cccc2
• InChI: InChI=1S/C18H16N2O3/c1-10-19-14-7-6-12(9-16(14)23-10)18(22)20-17-13-5-3-2-4-11(13)8-15(17)21/h2-7,9,15,17,21H,8H2,1H3,(H,20,22)/t15-,17-/m1/s1
• InChIKey: DQDUPGSYYUSTQK-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-1,3-benzoxazole-6-carboxamide
• Synonyms: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.120949
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7110343
• LogD (pH = 7.4): 1.7110401
• Log P: 1.7110403
• Molar Refractivity: 84.6938 cm^3
• Polarizability: 33.42357 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.5
• LOG S: -2.73
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 2