N-cyclopropyl-1-[5-(3-methoxyphenyl)furan-2-carbonyl]piperazine-2-carboxamide

• ChemBase ID: 662115
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: N1(C(=O)c2oc(cc2)c2cc(OC)ccc2)C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(o1)C(=O)N1CCNCC1C(=O)NC1CC1
• InChI: InChI=1S/C20H23N3O4/c1-26-15-4-2-3-13(11-15)17-7-8-18(27-17)20(25)23-10-9-21-12-16(23)19(24)22-14-5-6-14/h2-4,7-8,11,14,16,21H,5-6,9-10,12H2,1H3,(H,22,24)
• InChIKey: HYDNGXYIZDZEIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[5-(3-methoxyphenyl)furan-2-carbonyl]piperazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[5-(3-methoxyphenyl)furan-2-carbonyl]piperazine-2-carboxamide
• Synonyms: N-cyclopropyl-1-[5-(3-methoxyphenyl)-2-furoyl]-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 99.313 cm^3
• Polarizability: 39.5172 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.789724
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.79440856
• LogD (pH = 7.4): 0.6110289
• Log P: 0.77734935

供应商提供(Chembridge)

• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 0.81
• LOG S: -2.58