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

• ChemBase ID: 834869
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: N1(C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1)C(=O)C
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN1C(=O)C
• InChI: InChI=1S/C20H22N2O3/c1-14(23)22-13-5-8-19(22)20(24)21-18-7-4-3-6-17(18)15-9-11-16(25-2)12-10-15/h3-4,6-7,9-12,19H,5,8,13H2,1-2H3,(H,21,24)
• InChIKey: KNKRHILQDSBRQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7826605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4366567
• LogD (pH = 7.4): 2.436655
• Log P: 2.436657
• Molar Refractivity: 97.5069 cm^3
• Polarizability: 38.361637 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.7
• LOG S: -3.88
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3