6-hydroxy-N-[2-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1,4-oxazepane-4-carboxamide

• ChemBase ID: 793345
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c1(n(cnn1)C)c1c(c(NC(=O)N2CC(O)COCC2)ccc1)C
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1cccc(c1C)c1nncn1C
• InChI: InChI=1S/C16H21N5O3/c1-11-13(15-19-17-10-20(15)2)4-3-5-14(11)18-16(23)21-6-7-24-9-12(22)8-21/h3-5,10,12,22H,6-9H2,1-2H3,(H,18,23)
• InChIKey: XHRWGTMXLPUCBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-N-[2-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: 6-hydroxy-N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1,4-oxazepane-4-carboxamide
• Synonyms: 6-hydroxy-N-[2-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.242117
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.15855455
• LogD (pH = 7.4): 0.15886879
• Log P: 0.15887341
• Molar Refractivity: 102.6386 cm^3
• Polarizability: 34.057632 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.11
• LOG S: -2.83
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 2