N-(1,2-benzoxazol-6-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase ID: 349242
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: C(=O)(N1CC(OCCC1)CN1CCOCC1)Nc1cc2c(cno2)cc1
• Canonical SMILES: O=C(N1CCCOC(C1)CN1CCOCC1)Nc1ccc2c(c1)onc2
• InChI: InChI=1S/C18H24N4O4/c23-18(20-15-3-2-14-11-19-26-17(14)10-15)22-4-1-7-25-16(13-22)12-21-5-8-24-9-6-21/h2-3,10-11,16H,1,4-9,12-13H2,(H,20,23)
• InChIKey: OJBABHNAKSGRFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2-benzoxazol-6-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: N-(1,2-benzoxazol-6-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide
• Synonyms: N-1,2-benzisoxazol-6-yl-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.794149
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4922084
• LogD (pH = 7.4): 0.3729223
• Log P: 0.40955648
• Molar Refractivity: 97.8645 cm^3
• Polarizability: 37.893436 Å^3
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.19
• LOG S: -2.98
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 3