2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-[3-(pyridin-2-yl)propyl]acetamide

• ChemBase ID: 778389
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: C(=O)(c1n(ccc1)C)C(=O)NCCCc1ncccc1
• Canonical SMILES: O=C(C(=O)c1cccn1C)NCCCc1ccccn1
• InChI: InChI=1S/C15H17N3O2/c1-18-11-5-8-13(18)14(19)15(20)17-10-4-7-12-6-2-3-9-16-12/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,17,20)
• InChIKey: AMJHLZVOTNOHFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-[3-(pyridin-2-yl)propyl]acetamide
• IUPAC Traditional name: 2-(1-methylpyrrol-2-yl)-2-oxo-N-[3-(pyridin-2-yl)propyl]acetamide
• Synonyms: 2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-(3-pyridin-2-ylpropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.942708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.19735
• LogD (pH = 7.4): 1.2440952
• Log P: 1.2447288
• Molar Refractivity: 75.8955 cm^3
• Polarizability: 28.96454 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.39
• LOG S: -0.21
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 6