methyl 3-[4-(1,3-oxazol-5-yl)benzamido]azepane-1-carboxylate

• ChemBase ID: 736918
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: N1(C(=O)OC)CC(NC(=O)c2ccc(c3ocnc3)cc2)CCCC1
• Canonical SMILES: COC(=O)N1CCCCC(C1)NC(=O)c1ccc(cc1)c1cnco1
• InChI: InChI=1S/C18H21N3O4/c1-24-18(23)21-9-3-2-4-15(11-21)20-17(22)14-7-5-13(6-8-14)16-10-19-12-25-16/h5-8,10,12,15H,2-4,9,11H2,1H3,(H,20,22)
• InChIKey: XMSYFJKEUQRHLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[4-(1,3-oxazol-5-yl)benzamido]azepane-1-carboxylate
• IUPAC Traditional name: methyl 3-[4-(1,3-oxazol-5-yl)benzamido]azepane-1-carboxylate
• Synonyms: methyl 3-{[4-(1,3-oxazol-5-yl)benzoyl]amino}azepane-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.574619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3316376
• LogD (pH = 7.4): 1.3316431
• Log P: 1.3316432
• Molar Refractivity: 91.4823 cm^3
• Polarizability: 36.01379 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.95
• LOG S: -2.52
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 4