3-methoxy-5-{[3-(methylsulfanyl)propyl]carbamoyl}benzoic acid

• ChemBase ID: 855276
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: c1(C(=O)NCCCSC)cc(C(=O)O)cc(c1)OC
• Canonical SMILES: CSCCCNC(=O)c1cc(OC)cc(c1)C(=O)O
• InChI: InChI=1S/C13H17NO4S/c1-18-11-7-9(6-10(8-11)13(16)17)12(15)14-4-3-5-19-2/h6-8H,3-5H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: OIZORNDPOXRVMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-{[3-(methylsulfanyl)propyl]carbamoyl}benzoic acid
• IUPAC Traditional name: 3-methoxy-5-{[3-(methylsulfanyl)propyl]carbamoyl}benzoic acid
• Synonyms: 3-methoxy-5-({[3-(methylthio)propyl]amino}carbonyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6472356
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.29407492
• LogD (pH = 7.4): -1.7702626
• Log P: 1.5557102
• Molar Refractivity: 75.5898 cm^3
• Polarizability: 28.477785 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.78
• LOG S: -2.79
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7