N-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase ID: 444173
• Molecular Formular: C18H24ClN3O4
• Molecular Mass: 381.85386
• Monoisotopic Mass: 381.14553394
• SMILES: C(=O)(N1CC(O)COCC1)Nc1cc(C(=O)N2CCCCC2)ccc1Cl
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1cc(ccc1Cl)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H24ClN3O4/c19-15-5-4-13(17(24)21-6-2-1-3-7-21)10-16(15)20-18(25)22-8-9-26-12-14(23)11-22/h4-5,10,14,23H,1-3,6-9,11-12H2,(H,20,25)
• InChIKey: GMIBHCLBZRXNLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: N-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
• Synonyms: N-[2-chloro-5-(piperidin-1-ylcarbonyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.888314
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2283304
• LogD (pH = 7.4): 1.2283173
• Log P: 1.2283306
• Molar Refractivity: 100.2467 cm^3
• Polarizability: 37.590702 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.04
• LOG S: -3.26
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 2