4-({3-[(furan-2-ylmethyl)sulfanyl]propyl}carbamoyl)benzoic acid

• ChemBase ID: 490942
• Molecular Formular: C16H17NO4S
• Molecular Mass: 319.37548
• Monoisotopic Mass: 319.08782903
• SMILES: C(=O)(c1ccc(C(=O)O)cc1)NCCCSCc1occc1
• Canonical SMILES: O=C(c1ccc(cc1)C(=O)O)NCCCSCc1ccco1
• InChI: InChI=1S/C16H17NO4S/c18-15(12-4-6-13(7-5-12)16(19)20)17-8-2-10-22-11-14-3-1-9-21-14/h1,3-7,9H,2,8,10-11H2,(H,17,18)(H,19,20)
• InChIKey: FLSLDXYFRHGBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[(furan-2-ylmethyl)sulfanyl]propyl}carbamoyl)benzoic acid
• IUPAC Traditional name: 4-({3-[(furan-2-ylmethyl)sulfanyl]propyl}carbamoyl)benzoic acid
• Synonyms: 4-[({3-[(2-furylmethyl)thio]propyl}amino)carbonyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7462451
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4842724
• LogD (pH = 7.4): -1.0478384
• Log P: 2.2384157
• Molar Refractivity: 86.3333 cm^3
• Polarizability: 32.40664 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: 2.92
• LOG S: -4.02
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 8