6-(hydroxymethyl)-N-[6-(3-methoxyphenoxy)pyridin-3-yl]-1,4-oxazepane-4-carboxamide

• ChemBase ID: 739247
• Molecular Formular: C19H23N3O5
• Molecular Mass: 373.40302
• Monoisotopic Mass: 373.16377085
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1cnc(Oc2cc(OC)ccc2)cc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1ccc(nc1)Oc1cccc(c1)OC
• InChI: InChI=1S/C19H23N3O5/c1-25-16-3-2-4-17(9-16)27-18-6-5-15(10-20-18)21-19(24)22-7-8-26-13-14(11-22)12-23/h2-6,9-10,14,23H,7-8,11-13H2,1H3,(H,21,24)
• InChIKey: PFMKJJOIYFVZCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(hydroxymethyl)-N-[6-(3-methoxyphenoxy)pyridin-3-yl]-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: 6-(hydroxymethyl)-N-[6-(3-methoxyphenoxy)pyridin-3-yl]-1,4-oxazepane-4-carboxamide
• Synonyms: 6-(hydroxymethyl)-N-[6-(3-methoxyphenoxy)pyridin-3-yl]-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.332062
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1893334
• LogD (pH = 7.4): 1.1893421
• Log P: 1.1893471
• Molar Refractivity: 100.1759 cm^3
• Polarizability: 38.13208 Å^3
• Polar Surface Area: 93.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.62
• LOG S: -2.7
• Polar Surface Area: 93.15 Å^2
• Rotatable Bonds: 5