N-[4-methoxy-2-(2-methylpropanamido)phenyl]oxolane-2-carboxamide

• ChemBase ID: 778822
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: C(=O)(Nc1c(NC(=O)C(C)C)cc(cc1)OC)C1OCCC1
• Canonical SMILES: COc1ccc(c(c1)NC(=O)C(C)C)NC(=O)C1CCCO1
• InChI: InChI=1S/C16H22N2O4/c1-10(2)15(19)18-13-9-11(21-3)6-7-12(13)17-16(20)14-5-4-8-22-14/h6-7,9-10,14H,4-5,8H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: WRZGYMBQSANAFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-methoxy-2-(2-methylpropanamido)phenyl]oxolane-2-carboxamide
• IUPAC Traditional name: N-[4-methoxy-2-(2-methylpropanamido)phenyl]oxolane-2-carboxamide
• Synonyms: N-[2-(isobutyrylamino)-4-methoxyphenyl]tetrahydrofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.066636
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9781495
• LogD (pH = 7.4): 1.9781407
• Log P: 1.9781497
• Molar Refractivity: 85.1883 cm^3
• Polarizability: 31.807043 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: 1.18
• LOG S: -2.44
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 5