N-[4-(3-methoxyphenyl)phenyl]-1-(oxane-4-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 358604
• Molecular Formular: C24H28N2O4
• Molecular Mass: 408.49012
• Monoisotopic Mass: 408.20490739
• SMILES: N1(C(=O)C2CCOCC2)C(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN1C(=O)C1CCOCC1
• InChI: InChI=1S/C24H28N2O4/c1-29-21-5-2-4-19(16-21)17-7-9-20(10-8-17)25-23(27)22-6-3-13-26(22)24(28)18-11-14-30-15-12-18/h2,4-5,7-10,16,18,22H,3,6,11-15H2,1H3,(H,25,27)
• InChIKey: VRKJZWWVKYJVLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-methoxyphenyl)phenyl]-1-(oxane-4-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[4-(3-methoxyphenyl)phenyl]-1-(oxane-4-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: N-(3'-methoxy-4-biphenylyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.292282
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8576624
• LogD (pH = 7.4): 2.8576622
• Log P: 2.8576627
• Molar Refractivity: 116.2576 cm^3
• Polarizability: 45.68473 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -4.57
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4