N-cyclopropyl-1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}piperazine-2-carboxamide

• ChemBase ID: 330858
• Molecular Formular: C20H32N4O3
• Molecular Mass: 376.49308
• Monoisotopic Mass: 376.2474409
• SMILES: N1(C(=O)c2oc(c(c2)CN(CC)CC)CC)C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N1CCNCC1C(=O)NC1CC1)CC
• InChI: InChI=1S/C20H32N4O3/c1-4-17-14(13-23(5-2)6-3)11-18(27-17)20(26)24-10-9-21-12-16(24)19(25)22-15-7-8-15/h11,15-16,21H,4-10,12-13H2,1-3H3,(H,22,25)
• InChIKey: SEMRNDQZLAMUIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}piperazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}piperazine-2-carboxamide
• Synonyms: N-cyclopropyl-1-{4-[(diethylamino)methyl]-5-ethyl-2-furoyl}-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.690723
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4608464
• LogD (pH = 7.4): -0.28127918
• Log P: 0.7448905
• Molar Refractivity: 105.5497 cm^3
• Polarizability: 40.39665 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.96
• LOG S: -2.77
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 8