N-(butan-2-yl)-N-[(4-chlorophenyl)methyl]-2-(1-methyl-1H-pyrrol-3-yl)acetamide

• ChemBase ID: 635331
• Molecular Formular: C18H23ClN2O
• Molecular Mass: 318.84102
• Monoisotopic Mass: 318.14989105
• SMILES: C(=O)(N(Cc1ccc(Cl)cc1)C(CC)C)Cc1cn(cc1)C
• Canonical SMILES: CCC(N(C(=O)Cc1ccn(c1)C)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H23ClN2O/c1-4-14(2)21(13-15-5-7-17(19)8-6-15)18(22)11-16-9-10-20(3)12-16/h5-10,12,14H,4,11,13H2,1-3H3
• InChIKey: LMXYPPHPKFRHET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-N-[(4-chlorophenyl)methyl]-2-(1-methyl-1H-pyrrol-3-yl)acetamide
• IUPAC Traditional name: N-[(4-chlorophenyl)methyl]-2-(1-methylpyrrol-3-yl)-N-(sec-butyl)acetamide
• Synonyms: N-(sec-butyl)-N-(4-chlorobenzyl)-2-(1-methyl-1H-pyrrol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.179387
• LogD (pH = 7.4): 4.179387
• Log P: 4.179387
• Molar Refractivity: 91.7455 cm^3
• Polarizability: 35.343597 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.81
• LOG S: -4.78
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 6