N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 723618
• Molecular Formular: C18H16N4O2
• Molecular Mass: 320.34524
• Monoisotopic Mass: 320.12732577
• SMILES: C(=O)(N[C@@H]1c2c(C[C@H]1O)cccc2)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: O[C@@H]1Cc2c([C@H]1NC(=O)c1ccccc1c1nc[nH]n1)cccc2
• InChI: InChI=1S/C18H16N4O2/c23-15-9-11-5-1-2-6-12(11)16(15)21-18(24)14-8-4-3-7-13(14)17-19-10-20-22-17/h1-8,10,15-16,23H,9H2,(H,21,24)(H,19,20,22)/t15-,16-/m1/s1
• InChIKey: OHFLSEKNCSIEIU-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.828085
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.16327
• LogD (pH = 7.4): 2.147897
• Log P: 2.1635094
• Molar Refractivity: 101.8606 cm^3
• Polarizability: 34.367798 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.84
• LOG S: -2.25
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 3