4-(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzoyl)-1,4-oxazepane

• ChemBase ID: 847767
• Molecular Formular: C21H32N2O4
• Molecular Mass: 376.48978
• Monoisotopic Mass: 376.23620751
• SMILES: C(=O)(N1CCCOCC1)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)N1CCOCCC1
• InChI: InChI=1S/C21H32N2O4/c1-16(2)22-10-7-18(8-11-22)27-20-15-17(5-6-19(20)25-3)21(24)23-9-4-13-26-14-12-23/h5-6,15-16,18H,4,7-14H2,1-3H3
• InChIKey: UVCQIWBNZPLYHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzoyl)-1,4-oxazepane
• IUPAC Traditional name: 4-{3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzoyl}-1,4-oxazepane
• Synonyms: 4-{3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzoyl}-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5777675
• LogD (pH = 7.4): 0.038028497
• Log P: 1.5975441
• Molar Refractivity: 106.4146 cm^3
• Polarizability: 41.061825 Å^3
• Polar Surface Area: 51.24 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: 2.53
• LOG S: -4.11
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5