N-(3-hydroxypropyl)-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 467007
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1noc(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C16H18N4O3/c1-11-18-13-5-2-3-6-15(13)20(11)10-12-9-14(19-23-12)16(22)17-7-4-8-21/h2-3,5-6,9,21H,4,7-8,10H2,1H3,(H,17,22)
• InChIKey: BSVUTUXYCIOXCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-(3-hydroxypropyl)-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.330734
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.20400251
• LogD (pH = 7.4): 0.42403114
• Log P: 0.44528884
• Molar Refractivity: 84.9988 cm^3
• Polarizability: 32.744755 Å^3
• Polar Surface Area: 93.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.88
• LOG S: -3.69
• Polar Surface Area: 93.18 Å^2
• Rotatable Bonds: 6