N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-4-oxo-4H-chromene-2-carboxamide

• ChemBase ID: 436278
• Molecular Formular: C22H22N2O5
• Molecular Mass: 394.42048
• Monoisotopic Mass: 394.15287181
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)Nc1cc(c(NC(=O)C(C)(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)C(C)(C)C)NC(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C22H22N2O5/c1-22(2,3)21(27)24-15-10-9-13(11-18(15)28-4)23-20(26)19-12-16(25)14-7-5-6-8-17(14)29-19/h5-12H,1-4H3,(H,23,26)(H,24,27)
• InChIKey: VJUXXVHJCGRCOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-4-oxo-4H-chromene-2-carboxamide
• IUPAC Traditional name: N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-4-oxochromene-2-carboxamide
• Synonyms: N-{4-[(2,2-dimethylpropanoyl)amino]-3-methoxyphenyl}-4-oxo-4H-chromene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.864219
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6109843
• LogD (pH = 7.4): 3.6109738
• Log P: 3.6109846
• Molar Refractivity: 111.8993 cm^3
• Polarizability: 41.180786 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.94
• LOG S: -3.73
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 5