5-acetyl-N-(furan-2-ylmethyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase ID: 785396
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCc1occc1
• Canonical SMILES: O=C(c1c(C)[nH]c(c1C)C(=O)C)NCc1ccco1
• InChI: InChI=1S/C14H16N2O3/c1-8-12(9(2)16-13(8)10(3)17)14(18)15-7-11-5-4-6-19-11/h4-6,16H,7H2,1-3H3,(H,15,18)
• InChIKey: NGWNDSIKOXWAOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-(furan-2-ylmethyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-(furan-2-ylmethyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
• Synonyms: 5-acetyl-N-(2-furylmethyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.505591
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1027969
• LogD (pH = 7.4): 1.1027675
• Log P: 1.1027974
• Molar Refractivity: 72.2666 cm^3
• Polarizability: 26.473392 Å^3
• Polar Surface Area: 75.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.0
• LOG S: -3.9
• Polar Surface Area: 75.1 Å^2
• Rotatable Bonds: 4