N-(2,3-dihydro-1H-inden-2-yl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 689002
• Molecular Formular: C22H19N5O3
• Molecular Mass: 401.41796
• Monoisotopic Mass: 401.14878949
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1cncn1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H19N5O3/c28-22(25-17-9-15-3-1-2-4-16(15)10-17)21-11-20(30-26-21)12-29-19-7-5-18(6-8-19)27-14-23-13-24-27/h1-8,11,13-14,17H,9-10,12H2,(H,25,28)
• InChIKey: IEIBESGHXBILMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.294065
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7967517
• LogD (pH = 7.4): 2.7968435
• Log P: 2.7968497
• Molar Refractivity: 111.9396 cm^3
• Polarizability: 41.85093 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.02
• LOG S: -6.01
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 6