N-(4-butylphenyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase ID: 505604
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: C(=O)(N1CC(Cn2nccc2)OCCC1)Nc1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C20H28N4O2/c1-2-3-6-17-7-9-18(10-8-17)22-20(25)23-12-5-14-26-19(15-23)16-24-13-4-11-21-24/h4,7-11,13,19H,2-3,5-6,12,14-16H2,1H3,(H,22,25)
• InChIKey: UVMVCJXHGVAVBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-butylphenyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: N-(4-butylphenyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• Synonyms: N-(4-butylphenyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -4.32

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.735217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3025684
• LogD (pH = 7.4): 3.3026958
• Log P: 3.3026974
• Molar Refractivity: 114.8378 cm^3
• Polarizability: 39.204796 Å^3
• Polar Surface Area: 59.39 Å^2