N-(5-acetamido-2-methylphenyl)-2-(2-hydroxyethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 536898
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: C(=O)(N1C(CCO)CCC1)Nc1cc(NC(=O)C)ccc1C
• Canonical SMILES: OCCC1CCCN1C(=O)Nc1cc(ccc1C)NC(=O)C
• InChI: InChI=1S/C16H23N3O3/c1-11-5-6-13(17-12(2)21)10-15(11)18-16(22)19-8-3-4-14(19)7-9-20/h5-6,10,14,20H,3-4,7-9H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: BLPUSAAGUONLQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-acetamido-2-methylphenyl)-2-(2-hydroxyethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(5-acetamido-2-methylphenyl)-2-(2-hydroxyethyl)pyrrolidine-1-carboxamide
• Synonyms: N-[5-(acetylamino)-2-methylphenyl]-2-(2-hydroxyethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.240917
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.9113168
• LogD (pH = 7.4): 0.9113162
• Log P: 0.9113168
• Molar Refractivity: 87.6642 cm^3
• Polarizability: 32.107388 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.54
• LOG S: -1.89
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4