N-(3-benzamido-4-methoxyphenyl)oxane-4-carboxamide

• ChemBase ID: 516062
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: C(=O)(Nc1cc(NC(=O)C2CCOCC2)ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1NC(=O)c1ccccc1)NC(=O)C1CCOCC1
• InChI: InChI=1S/C20H22N2O4/c1-25-18-8-7-16(21-19(23)15-9-11-26-12-10-15)13-17(18)22-20(24)14-5-3-2-4-6-14/h2-8,13,15H,9-12H2,1H3,(H,21,23)(H,22,24)
• InChIKey: MCBFQQRXJWPOIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-benzamido-4-methoxyphenyl)oxane-4-carboxamide
• IUPAC Traditional name: N-(3-benzamido-4-methoxyphenyl)oxane-4-carboxamide
• Synonyms: N-[3-(benzoylamino)-4-methoxyphenyl]tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.391811
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5661755
• LogD (pH = 7.4): 2.566175
• Log P: 2.5661755
• Molar Refractivity: 101.6684 cm^3
• Polarizability: 37.670483 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.83
• LOG S: -2.5
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 5