4-[3-(1H-pyrazol-1-yl)benzoyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 504697
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)CC(OCCC1)CN1CCCC1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C20H26N4O2/c25-20(17-6-3-7-18(14-17)24-12-4-8-21-24)23-11-5-13-26-19(16-23)15-22-9-1-2-10-22/h3-4,6-8,12,14,19H,1-2,5,9-11,13,15-16H2
• InChIKey: XOISACCAYYZQLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-pyrazol-1-yl)benzoyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-[3-(pyrazol-1-yl)benzoyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-[3-(1H-pyrazol-1-yl)benzoyl]-2-(1-pyrrolidinylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3038129
• LogD (pH = 7.4): 0.4166663
• Log P: 1.6827251
• Molar Refractivity: 102.4617 cm^3
• Polarizability: 39.41324 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.92
• LOG S: -2.57
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4