2-(2-{[methyl(thian-4-yl)amino]methyl}-4-(pyridin-2-yl)phenoxy)acetic acid

• ChemBase ID: 824310
• Molecular Formular: C20H24N2O3S
• Molecular Mass: 372.48116
• Monoisotopic Mass: 372.15076364
• SMILES: c1(CN(C2CCSCC2)C)cc(c2ncccc2)ccc1OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccc(cc1CN(C1CCSCC1)C)c1ccccn1
• InChI: InChI=1S/C20H24N2O3S/c1-22(17-7-10-26-11-8-17)13-16-12-15(18-4-2-3-9-21-18)5-6-19(16)25-14-20(23)24/h2-6,9,12,17H,7-8,10-11,13-14H2,1H3,(H,23,24)
• InChIKey: XSTRDCLZAFSBAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[methyl(thian-4-yl)amino]methyl}-4-(pyridin-2-yl)phenoxy)acetic acid
• IUPAC Traditional name: 2-{[methyl(thian-4-yl)amino]methyl}-4-(pyridin-2-yl)phenoxyacetic acid
• Synonyms: (2-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]methyl}-4-pyridin-2-ylphenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3501256
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1365484
• LogD (pH = 7.4): 0.16142784
• Log P: 0.16739039
• Molar Refractivity: 104.2089 cm^3
• Polarizability: 41.995075 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.5
• LOG S: -6.12
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 7