2-methoxy-N-{3-[2-(pyrrolidin-1-yl)acetamido]phenyl}benzamide

• ChemBase ID: 662331
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(NC(=O)CN2CCCC2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)NC(=O)CN1CCCC1
• InChI: InChI=1S/C20H23N3O3/c1-26-18-10-3-2-9-17(18)20(25)22-16-8-6-7-15(13-16)21-19(24)14-23-11-4-5-12-23/h2-3,6-10,13H,4-5,11-12,14H2,1H3,(H,21,24)(H,22,25)
• InChIKey: OQNSZPVAQAHVNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-{3-[2-(pyrrolidin-1-yl)acetamido]phenyl}benzamide
• IUPAC Traditional name: 2-methoxy-N-{3-[2-(pyrrolidin-1-yl)acetamido]phenyl}benzamide
• Synonyms: 2-methoxy-N-{3-[(pyrrolidin-1-ylacetyl)amino]phenyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.870901
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5595955
• LogD (pH = 7.4): 2.1476517
• Log P: 2.4424658
• Molar Refractivity: 103.8877 cm^3
• Polarizability: 38.498047 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.59
• LOG S: -3.99
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6