N-[3-(furan-2-amido)-4-methoxyphenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide

• ChemBase ID: 738259
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: C(=O)(Nc1cc(NC(=O)C2NCC=C2)ccc1OC)c1occc1
• Canonical SMILES: COc1ccc(cc1NC(=O)c1ccco1)NC(=O)C1NCC=C1
• InChI: InChI=1S/C17H17N3O4/c1-23-14-7-6-11(19-16(21)12-4-2-8-18-12)10-13(14)20-17(22)15-5-3-9-24-15/h2-7,9-10,12,18H,8H2,1H3,(H,19,21)(H,20,22)
• InChIKey: GFVLJYWNVYPVAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-amido)-4-methoxyphenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[3-(furan-2-amido)-4-methoxyphenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
• Synonyms: N-[3-(2-furoylamino)-4-methoxyphenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.896538
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6887163
• LogD (pH = 7.4): -0.1314142
• Log P: 1.2815139
• Molar Refractivity: 91.5378 cm^3
• Polarizability: 33.321045 Å^3
• Polar Surface Area: 92.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.2
• LOG S: -3.06
• Polar Surface Area: 92.6 Å^2
• Rotatable Bonds: 5