4-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-(3,5-dimethoxyphenyl)benzamide

• ChemBase ID: 501115
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: C(=O)(Nc1cc(cc(c1)OC)OC)c1ccc(CN2CC=CC2)cc1
• Canonical SMILES: COc1cc(cc(c1)OC)NC(=O)c1ccc(cc1)CN1CC=CC1
• InChI: InChI=1S/C20H22N2O3/c1-24-18-11-17(12-19(13-18)25-2)21-20(23)16-7-5-15(6-8-16)14-22-9-3-4-10-22/h3-8,11-13H,9-10,14H2,1-2H3,(H,21,23)
• InChIKey: MCBCSLNLNWHDOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-(3,5-dimethoxyphenyl)benzamide
• IUPAC Traditional name: 4-(2,5-dihydropyrrol-1-ylmethyl)-N-(3,5-dimethoxyphenyl)benzamide
• Synonyms: 4-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-(3,5-dimethoxyphenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.554642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40718797
• LogD (pH = 7.4): 2.1813211
• Log P: 3.0468755
• Molar Refractivity: 101.4102 cm^3
• Polarizability: 37.73135 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -4.17
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6