1-[(4-methoxyphenyl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 716754
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCCC1C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C24H25N3O3/c1-29-19-12-10-18(11-13-19)17-27-15-5-8-22(27)24(28)26-21-7-2-3-9-23(21)30-20-6-4-14-25-16-20/h2-4,6-7,9-14,16,22H,5,8,15,17H2,1H3,(H,26,28)
• InChIKey: ICQFJXPALOJLOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(4-methoxybenzyl)-N-[2-(3-pyridinyloxy)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.798319
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9770868
• LogD (pH = 7.4): 3.412077
• Log P: 3.5696251
• Molar Refractivity: 116.796 cm^3
• Polarizability: 44.912933 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.5
• LOG S: -3.71
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6