4-(5-methoxy-1H-indazole-3-carbonyl)-1,4-oxazepan-6-ol

• ChemBase ID: 498817
• Molecular Formular: C14H17N3O4
• Molecular Mass: 291.30248
• Monoisotopic Mass: 291.12190604
• SMILES: c1(n[nH]c2c1cc(cc2)OC)C(=O)N1CC(O)COCC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)C(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C14H17N3O4/c1-20-10-2-3-12-11(6-10)13(16-15-12)14(19)17-4-5-21-8-9(18)7-17/h2-3,6,9,18H,4-5,7-8H2,1H3,(H,15,16)
• InChIKey: NZENNHUAOMZCHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methoxy-1H-indazole-3-carbonyl)-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-(5-methoxy-1H-indazole-3-carbonyl)-1,4-oxazepan-6-ol
• Synonyms: 4-[(5-methoxy-1H-indazol-3-yl)carbonyl]-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.397093
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.026361989
• LogD (pH = 7.4): -0.02678253
• Log P: -0.02635622
• Molar Refractivity: 76.0731 cm^3
• Polarizability: 29.822197 Å^3
• Polar Surface Area: 87.68 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: -1.44
• LOG S: -1.41
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 2