2-(1H-indazol-3-yl)-1-(1,2-oxazinan-2-yl)ethan-1-one

• ChemBase ID: 707576
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: n1c(CC(=O)N2OCCCC2)c2c([nH]1)cccc2
• Canonical SMILES: O=C(N1CCCCO1)Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C13H15N3O2/c17-13(16-7-3-4-8-18-16)9-12-10-5-1-2-6-11(10)14-15-12/h1-2,5-6H,3-4,7-9H2,(H,14,15)
• InChIKey: YRUYEZYGUFQHMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indazol-3-yl)-1-(1,2-oxazinan-2-yl)ethan-1-one
• IUPAC Traditional name: 2-(1H-indazol-3-yl)-1-(1,2-oxazinan-2-yl)ethanone
• Synonyms: 3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.711459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5172085
• LogD (pH = 7.4): 1.5171955
• Log P: 1.5172162
• Molar Refractivity: 67.5155 cm^3
• Polarizability: 26.854975 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.1
• LOG S: -3.07
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2