2,2-dimethyl-N-[4-methyl-3-(4-methylbenzamido)phenyl]oxane-4-carboxamide

• ChemBase ID: 832206
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: C(=O)(Nc1cc(NC(=O)C2CC(OCC2)(C)C)ccc1C)c1ccc(cc1)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)Nc1ccc(c(c1)NC(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H28N2O3/c1-15-5-8-17(9-6-15)21(26)25-20-13-19(10-7-16(20)2)24-22(27)18-11-12-28-23(3,4)14-18/h5-10,13,18H,11-12,14H2,1-4H3,(H,24,27)(H,25,26)
• InChIKey: UDXLFUQHSXFRBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-[4-methyl-3-(4-methylbenzamido)phenyl]oxane-4-carboxamide
• IUPAC Traditional name: 2,2-dimethyl-N-[4-methyl-3-(4-methylbenzamido)phenyl]oxane-4-carboxamide
• Synonyms: 2,2-dimethyl-N-{4-methyl-3-[(4-methylbenzoyl)amino]phenyl}tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.841715
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.447841
• LogD (pH = 7.4): 4.447841
• Log P: 4.447841
• Molar Refractivity: 114.3446 cm^3
• Polarizability: 42.35567 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: 2.69
• LOG S: -4.27
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4