2-[4-(4-chlorophenyl)butanamido]-3-(furan-2-yl)propanoic acid

• ChemBase ID: 468230
• Molecular Formular: C17H18ClNO4
• Molecular Mass: 335.78212
• Monoisotopic Mass: 335.09243574
• SMILES: C(C(=O)O)(NC(=O)CCCc1ccc(Cl)cc1)Cc1occc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccco1)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H18ClNO4/c18-13-8-6-12(7-9-13)3-1-5-16(20)19-15(17(21)22)11-14-4-2-10-23-14/h2,4,6-10,15H,1,3,5,11H2,(H,19,20)(H,21,22)
• InChIKey: UHLSDUJTTRTZOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-chlorophenyl)butanamido]-3-(furan-2-yl)propanoic acid
• IUPAC Traditional name: 2-[4-(4-chlorophenyl)butanamido]-3-(furan-2-yl)propanoic acid
• Synonyms: N-[4-(4-chlorophenyl)butanoyl]-3-(2-furyl)alanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.996383
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.542573
• LogD (pH = 7.4): -0.10561056
• Log P: 3.0555286
• Molar Refractivity: 85.7901 cm^3
• Polarizability: 33.31998 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.16
• LOG S: -4.35
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 8