N-{3-[2-(2-hydroxyethyl)-3-oxopiperazine-1-carbonyl]-2-methylphenyl}furan-2-carboxamide

• ChemBase ID: 741118
• Molecular Formular: C19H21N3O5
• Molecular Mass: 371.38714
• Monoisotopic Mass: 371.14812079
• SMILES: N1(C(=O)c2c(c(NC(=O)c3occc3)ccc2)C)C(C(=O)NCC1)CCO
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)c1cccc(c1C)NC(=O)c1ccco1
• InChI: InChI=1S/C19H21N3O5/c1-12-13(19(26)22-9-8-20-17(24)15(22)7-10-23)4-2-5-14(12)21-18(25)16-6-3-11-27-16/h2-6,11,15,23H,7-10H2,1H3,(H,20,24)(H,21,25)
• InChIKey: ZFGFBOXIVBAVRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2-(2-hydroxyethyl)-3-oxopiperazine-1-carbonyl]-2-methylphenyl}furan-2-carboxamide
• IUPAC Traditional name: N-{3-[2-(2-hydroxyethyl)-3-oxopiperazine-1-carbonyl]-2-methylphenyl}furan-2-carboxamide
• Synonyms: N-(3-{[2-(2-hydroxyethyl)-3-oxo-1-piperazinyl]carbonyl}-2-methylphenyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.987525
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.2417955
• LogD (pH = 7.4): 0.24169026
• Log P: 0.24179691
• Molar Refractivity: 99.6329 cm^3
• Polarizability: 36.648586 Å^3
• Polar Surface Area: 111.88 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: -0.38
• LOG S: -2.9
• Polar Surface Area: 111.88 Å^2
• Rotatable Bonds: 5