(2S)-N-{2-[(2,6-dimethylphenyl)carbamoyl]phenyl}oxolane-2-carboxamide

• ChemBase ID: 334244
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: C(=O)(Nc1c(cccc1C)C)c1c(NC(=O)[C@H]2OCCC2)cccc1
• Canonical SMILES: O=C([C@@H]1CCCO1)Nc1ccccc1C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C20H22N2O3/c1-13-7-5-8-14(2)18(13)22-19(23)15-9-3-4-10-16(15)21-20(24)17-11-6-12-25-17/h3-5,7-10,17H,6,11-12H2,1-2H3,(H,21,24)(H,22,23)/t17-/m0/s1
• InChIKey: GODWBZSSFJSCLB-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-{2-[(2,6-dimethylphenyl)carbamoyl]phenyl}oxolane-2-carboxamide
• IUPAC Traditional name: (2S)-N-{2-[(2,6-dimethylphenyl)carbamoyl]phenyl}oxolane-2-carboxamide
• Synonyms: (2S)-N-(2-{[(2,6-dimethylphenyl)amino]carbonyl}phenyl)tetrahydrofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.639051
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7733157
• LogD (pH = 7.4): 3.773292
• Log P: 3.773316
• Molar Refractivity: 100.2766 cm^3
• Polarizability: 36.833725 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.21
• LOG S: -3.55
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4