1-{4-[4-methoxy-2-(1,4-oxazepane-4-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase ID: 674881
• Molecular Formular: C20H28N2O5
• Molecular Mass: 376.44672
• Monoisotopic Mass: 376.19982201
• SMILES: c1(C(=O)N2CCCOCC2)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCOCCC1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H28N2O5/c1-15(23)21-9-6-16(7-10-21)27-19-5-4-17(25-2)14-18(19)20(24)22-8-3-12-26-13-11-22/h4-5,14,16H,3,6-13H2,1-2H3
• InChIKey: JZRXXFAULKZRJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-methoxy-2-(1,4-oxazepane-4-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[4-methoxy-2-(1,4-oxazepane-4-carbonyl)phenoxy]piperidin-1-yl}ethanone
• Synonyms: 4-{2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.051055335
• LogD (pH = 7.4): 0.05105546
• Log P: 0.05105546
• Molar Refractivity: 101.5184 cm^3
• Polarizability: 38.94384 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.95
• LOG S: -2.76
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 4