N-[(3-methylthiophen-2-yl)methyl]-2-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]aniline

• ChemBase ID: 703117
• Molecular Formular: C20H24N2OS
• Molecular Mass: 340.48236
• Monoisotopic Mass: 340.1609344
• SMILES: C(=O)(N1C(C=CC1)C(C)C)c1c(NCc2c(ccs2)C)cccc1
• Canonical SMILES: CC(C1C=CCN1C(=O)c1ccccc1NCc1sccc1C)C
• InChI: InChI=1S/C20H24N2OS/c1-14(2)18-9-6-11-22(18)20(23)16-7-4-5-8-17(16)21-13-19-15(3)10-12-24-19/h4-10,12,14,18,21H,11,13H2,1-3H3
• InChIKey: LKYPOPLRABZPRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methylthiophen-2-yl)methyl]-2-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]aniline
• IUPAC Traditional name: 2-(2-isopropyl-2,5-dihydropyrrole-1-carbonyl)-N-[(3-methylthiophen-2-yl)methyl]aniline
• Synonyms: 2-[(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-N-[(3-methyl-2-thienyl)methyl]aniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.626427
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.204496
• LogD (pH = 7.4): 5.2045527
• Log P: 5.204553
• Molar Refractivity: 103.4313 cm^3
• Polarizability: 38.062992 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 4.0
• LOG S: -5.1
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5