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

• ChemBase ID: 371083
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: N1(C(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1)C(=O)CCOC
• Canonical SMILES: COCCC(=O)N1CCCC1C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C22H26N2O4/c1-27-14-12-21(25)24-13-4-7-20(24)22(26)23-18-10-8-16(9-11-18)17-5-3-6-19(15-17)28-2/h3,5-6,8-11,15,20H,4,7,12-14H2,1-2H3,(H,23,26)
• InChIKey: HIYKEQYZBXQKAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.292289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.499548
• LogD (pH = 7.4): 2.4995475
• Log P: 2.499548
• Molar Refractivity: 108.6597 cm^3
• Polarizability: 42.72973 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.26
• LOG S: -4.21
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5