N-(2-chloro-5-methylphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

• ChemBase ID: 792348
• Molecular Formular: C14H19ClN2O3
• Molecular Mass: 298.76526
• Monoisotopic Mass: 298.10842016
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1c(ccc(c1)C)Cl
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1cc(C)ccc1Cl
• InChI: InChI=1S/C14H19ClN2O3/c1-10-2-3-12(15)13(6-10)16-14(19)17-4-5-20-9-11(7-17)8-18/h2-3,6,11,18H,4-5,7-9H2,1H3,(H,16,19)
• InChIKey: XKIIDHLQBIVCDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-5-methylphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: N-(2-chloro-5-methylphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• Synonyms: N-(2-chloro-5-methylphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.059128
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5874121
• LogD (pH = 7.4): 1.5874032
• Log P: 1.5874122
• Molar Refractivity: 79.1613 cm^3
• Polarizability: 29.832941 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.8
• LOG S: -2.06
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2