N-(furan-2-ylmethyl)-3-{[2-(1H-imidazol-4-yl)ethyl]amino}propanamide

• ChemBase ID: 382526
• Molecular Formular: C13H18N4O2
• Molecular Mass: 262.30762
• Monoisotopic Mass: 262.14297584
• SMILES: n1c(c[nH]c1)CCNCCC(=O)NCc1occc1
• Canonical SMILES: O=C(NCc1ccco1)CCNCCc1c[nH]cn1
• InChI: InChI=1S/C13H18N4O2/c18-13(16-9-12-2-1-7-19-12)4-6-14-5-3-11-8-15-10-17-11/h1-2,7-8,10,14H,3-6,9H2,(H,15,17)(H,16,18)
• InChIKey: MLPRCRJCBHWYJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3-{[2-(1H-imidazol-4-yl)ethyl]amino}propanamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3-{[2-(1H-imidazol-4-yl)ethyl]amino}propanamide
• Synonyms: N-(2-furylmethyl)-3-{[2-(1H-imidazol-4-yl)ethyl]amino}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.611409
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.044428
• LogD (pH = 7.4): -2.2062545
• Log P: -0.3519415
• Molar Refractivity: 70.9444 cm^3
• Polarizability: 27.326977 Å^3
• Polar Surface Area: 82.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.25
• LOG S: -2.21
• Polar Surface Area: 82.95 Å^2
• Rotatable Bonds: 8