4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 487363
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: c1(C(=O)N2CC(Cn3nccc3)OCCC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCCOC(C1)Cn1cccn1)C
• InChI: InChI=1S/C17H24N4O3/c1-13(2)9-14-10-16(24-19-14)17(22)20-6-4-8-23-15(11-20)12-21-7-3-5-18-21/h3,5,7,10,13,15H,4,6,8-9,11-12H2,1-2H3
• InChIKey: FCNLNZLSBZNPIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-[(3-isobutyl-5-isoxazolyl)carbonyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2499561
• LogD (pH = 7.4): 1.2500842
• Log P: 1.2500858
• Molar Refractivity: 101.2198 cm^3
• Polarizability: 33.910652 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.04
• LOG S: -2.9
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 5