3,5-dimethoxy-2-{[methyl(thian-4-yl)amino]methyl}benzoic acid

• ChemBase ID: 751222
• Molecular Formular: C16H23NO4S
• Molecular Mass: 325.42312
• Monoisotopic Mass: 325.13477922
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN(C1CCSCC1)C
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN(C1CCSCC1)C
• InChI: InChI=1S/C16H23NO4S/c1-17(11-4-6-22-7-5-11)10-14-13(16(18)19)8-12(20-2)9-15(14)21-3/h8-9,11H,4-7,10H2,1-3H3,(H,18,19)
• InChIKey: HCLNHSUKTFOTJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-2-{[methyl(thian-4-yl)amino]methyl}benzoic acid
• IUPAC Traditional name: 3,5-dimethoxy-2-{[methyl(thian-4-yl)amino]methyl}benzoic acid
• Synonyms: 3,5-dimethoxy-2-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8567295
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6216172
• LogD (pH = 7.4): -0.63289833
• Log P: -0.62139696
• Molar Refractivity: 89.2364 cm^3
• Polarizability: 34.44762 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.88
• LOG S: -4.03
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6