N-{2-[(2,6-dimethylphenyl)carbamoyl]phenyl}-5-methoxyfuran-2-carboxamide

• ChemBase ID: 570401
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: C(=O)(Nc1c(cccc1C)C)c1c(NC(=O)c2oc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(o1)C(=O)Nc1ccccc1C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C21H20N2O4/c1-13-7-6-8-14(2)19(13)23-20(24)15-9-4-5-10-16(15)22-21(25)17-11-12-18(26-3)27-17/h4-12H,1-3H3,(H,22,25)(H,23,24)
• InChIKey: VACZYEOSOTVBSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2,6-dimethylphenyl)carbamoyl]phenyl}-5-methoxyfuran-2-carboxamide
• IUPAC Traditional name: N-{2-[(2,6-dimethylphenyl)carbamoyl]phenyl}-5-methoxyfuran-2-carboxamide
• Synonyms: N-(2-{[(2,6-dimethylphenyl)amino]carbonyl}phenyl)-5-methoxy-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.223711
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.175717
• LogD (pH = 7.4): 4.175106
• Log P: 4.1757245
• Molar Refractivity: 105.3148 cm^3
• Polarizability: 38.476223 Å^3
• Polar Surface Area: 80.57 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: 2.75
• LOG S: -4.2
• Polar Surface Area: 80.57 Å^2
• Rotatable Bonds: 5