3-(1H-imidazol-4-yl)-2-{[5-(morpholin-4-ylmethyl)furan-3-yl]formamido}propanoic acid

• ChemBase ID: 532108
• Molecular Formular: C16H20N4O5
• Molecular Mass: 348.3538
• Monoisotopic Mass: 348.14336976
• SMILES: c1(C(=O)NC(C(=O)O)Cc2nc[nH]c2)cc(oc1)CN1CCOCC1
• Canonical SMILES: OC(=O)C(NC(=O)c1coc(c1)CN1CCOCC1)Cc1c[nH]cn1
• InChI: InChI=1S/C16H20N4O5/c21-15(19-14(16(22)23)6-12-7-17-10-18-12)11-5-13(25-9-11)8-20-1-3-24-4-2-20/h5,7,9-10,14H,1-4,6,8H2,(H,17,18)(H,19,21)(H,22,23)
• InChIKey: HAMHAIFKXWARGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-4-yl)-2-{[5-(morpholin-4-ylmethyl)furan-3-yl]formamido}propanoic acid
• IUPAC Traditional name: 3-(1H-imidazol-4-yl)-2-{[5-(morpholin-4-ylmethyl)furan-3-yl]formamido}propanoic acid
• Synonyms: N-[5-(4-morpholinylmethyl)-3-furoyl]histidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1982892
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.2000241
• LogD (pH = 7.4): -2.7304525
• Log P: -2.0750265
• Molar Refractivity: 87.6157 cm^3
• Polarizability: 33.31971 Å^3
• Polar Surface Area: 120.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -1.71
• LOG S: -1.59
• Polar Surface Area: 120.69 Å^2
• Rotatable Bonds: 7