3-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-(2-methoxy-6-methylphenyl)benzamide

• ChemBase ID: 628328
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: N(C(=O)c1cc(CN2CC=CC2)ccc1)c1c(OC)cccc1C
• Canonical SMILES: COc1cccc(c1NC(=O)c1cccc(c1)CN1CC=CC1)C
• InChI: InChI=1S/C20H22N2O2/c1-15-7-5-10-18(24-2)19(15)21-20(23)17-9-6-8-16(13-17)14-22-11-3-4-12-22/h3-10,13H,11-12,14H2,1-2H3,(H,21,23)
• InChIKey: GFOGWOMCJGVWCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-(2-methoxy-6-methylphenyl)benzamide
• IUPAC Traditional name: 3-(2,5-dihydropyrrol-1-ylmethyl)-N-(2-methoxy-6-methylphenyl)benzamide
• Synonyms: 3-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-(2-methoxy-6-methylphenyl)benzamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.758963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7004408
• LogD (pH = 7.4): 3.3485212
• Log P: 3.7179682
• Molar Refractivity: 99.9882 cm^3
• Polarizability: 36.992508 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.17
• LOG S: -3.4