N1-(3-methoxy-4-methylphenyl)-N3-methylpyrrolidine-1,3-dicarboxamide

• ChemBase ID: 528375
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: C(=O)(N1CC(C(=O)NC)CC1)Nc1cc(c(cc1)C)OC
• Canonical SMILES: CNC(=O)C1CCN(C1)C(=O)Nc1ccc(c(c1)OC)C
• InChI: InChI=1S/C15H21N3O3/c1-10-4-5-12(8-13(10)21-3)17-15(20)18-7-6-11(9-18)14(19)16-2/h4-5,8,11H,6-7,9H2,1-3H3,(H,16,19)(H,17,20)
• InChIKey: SJRULRNAXXOTSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-(3-methoxy-4-methylphenyl)-N3-methylpyrrolidine-1,3-dicarboxamide
• IUPAC Traditional name: N1-(3-methoxy-4-methylphenyl)-N3-methylpyrrolidine-1,3-dicarboxamide
• Synonyms: N~1~-(3-methoxy-4-methylphenyl)-N~3~-methylpyrrolidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384866
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.88169575
• LogD (pH = 7.4): 0.8816954
• Log P: 0.8816958
• Molar Refractivity: 81.2413 cm^3
• Polarizability: 30.34018 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.62
• LOG S: -1.85
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3