5-acetyl-N,2,4-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1H-pyrrole-3-carboxamide

• ChemBase ID: 316325
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)C
• InChI: InChI=1S/C16H20N2O3/c1-9-6-7-13(21-9)8-18(5)16(20)14-10(2)15(12(4)19)17-11(14)3/h6-7,17H,8H2,1-5H3
• InChIKey: PLYMQRXMYMCMGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N,2,4-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N,2,4-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1H-pyrrole-3-carboxamide
• Synonyms: 5-acetyl-N,2,4-trimethyl-N-[(5-methyl-2-furyl)methyl]-1H-pyrrole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.465153
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5260347
• LogD (pH = 7.4): 1.5260315
• Log P: 1.5260348
• Molar Refractivity: 82.313 cm^3
• Polarizability: 30.067392 Å^3
• Polar Surface Area: 66.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -2.75
• Polar Surface Area: 66.31 Å^2
• Rotatable Bonds: 4