N-[(2S,4R,6R)-2-(3-chloro-4-hydroxyphenyl)-6-(3,5-difluorophenyl)oxan-4-yl]acetamide

• ChemBase ID: 528514
• Molecular Formular: C19H18ClF2NO3
• Molecular Mass: 381.8009264
• Monoisotopic Mass: 381.09432756
• SMILES: O1[C@@H](c2cc(cc(c2)F)F)C[C@H](C[C@H]1c1cc(c(cc1)O)Cl)NC(=O)C
• Canonical SMILES: CC(=O)N[C@H]1C[C@H](O[C@H](C1)c1cc(F)cc(c1)F)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H18ClF2NO3/c1-10(24)23-15-8-18(11-2-3-17(25)16(20)6-11)26-19(9-15)12-4-13(21)7-14(22)5-12/h2-7,15,18-19,25H,8-9H2,1H3,(H,23,24)/t15-,18-,19+/m0/s1
• InChIKey: QZNJPWCWYWNDRQ-ZYSHUDEJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6R)-2-(3-chloro-4-hydroxyphenyl)-6-(3,5-difluorophenyl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6R)-2-(3-chloro-4-hydroxyphenyl)-6-(3,5-difluorophenyl)oxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6R*)-2-(3-chloro-4-hydroxyphenyl)-6-(3,5-difluorophenyl)tetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9112062
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3072674
• LogD (pH = 7.4): 3.1931968
• Log P: 3.3089375
• Molar Refractivity: 93.6222 cm^3
• Polarizability: 35.920506 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.97
• LOG S: -3.08
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3