N-[(2S,4R,6R)-2-(2,1,3-benzothiadiazol-4-yl)-6-(4-fluoro-3-methoxyphenyl)oxan-4-yl]acetamide

• ChemBase ID: 730536
• Molecular Formular: C20H20FN3O3S
• Molecular Mass: 401.4545032
• Monoisotopic Mass: 401.12094074
• SMILES: c12c([C@H]3O[C@@H](c4cc(c(cc4)F)OC)C[C@H](C3)NC(=O)C)cccc2nsn1
• Canonical SMILES: COc1cc(ccc1F)[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1cccc2c1nsn2
• InChI: InChI=1S/C20H20FN3O3S/c1-11(25)22-13-9-17(12-6-7-15(21)19(8-12)26-2)27-18(10-13)14-4-3-5-16-20(14)24-28-23-16/h3-8,13,17-18H,9-10H2,1-2H3,(H,22,25)/t13-,17-,18+/m1/s1
• InChIKey: YMWZVQLCOFFFAL-XWIAVFTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6R)-2-(2,1,3-benzothiadiazol-4-yl)-6-(4-fluoro-3-methoxyphenyl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6R)-2-(2,1,3-benzothiadiazol-4-yl)-6-(4-fluoro-3-methoxyphenyl)oxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6R*)-2-(2,1,3-benzothiadiazol-4-yl)-6-(4-fluoro-3-methoxyphenyl)tetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.333505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8517137
• LogD (pH = 7.4): 2.851714
• Log P: 2.851714
• Molar Refractivity: 103.5657 cm^3
• Polarizability: 40.649937 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -3.41
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4