N-[4-(3-methoxyphenyl)phenyl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 418480
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: N1(C(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1)C1CCOCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN1C1CCOCC1
• InChI: InChI=1S/C23H28N2O3/c1-27-21-5-2-4-18(16-21)17-7-9-19(10-8-17)24-23(26)22-6-3-13-25(22)20-11-14-28-15-12-20/h2,4-5,7-10,16,20,22H,3,6,11-15H2,1H3,(H,24,26)
• InChIKey: KVFLYWGACJCHPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3097105
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46681464
• LogD (pH = 7.4): 2.2393072
• Log P: 3.1709485
• Molar Refractivity: 111.7112 cm^3
• Polarizability: 44.18261 Å^3
• Polar Surface Area: 50.8 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: 3.11
• LOG S: -3.23
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4