N-[(2S,4R,6R)-2-(3-chloro-5-fluoro-4-methoxyphenyl)-6-(propan-2-yl)oxan-4-yl]acetamide

• ChemBase ID: 695061
• Molecular Formular: C17H23ClFNO3
• Molecular Mass: 343.8208232
• Monoisotopic Mass: 343.1350495
• SMILES: O1[C@H](c2cc(c(c(c2)Cl)OC)F)C[C@@H](C[C@@H]1C(C)C)NC(=O)C
• Canonical SMILES: COc1c(F)cc(cc1Cl)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)C(C)C
• InChI: InChI=1S/C17H23ClFNO3/c1-9(2)15-7-12(20-10(3)21)8-16(23-15)11-5-13(18)17(22-4)14(19)6-11/h5-6,9,12,15-16H,7-8H2,1-4H3,(H,20,21)/t12-,15-,16+/m1/s1
• InChIKey: OAUDJQMVBJAGCC-WQVCFCJDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6R)-2-(3-chloro-5-fluoro-4-methoxyphenyl)-6-(propan-2-yl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6R)-2-(3-chloro-5-fluoro-4-methoxyphenyl)-6-isopropyloxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6R*)-2-(3-chloro-5-fluoro-4-methoxyphenyl)-6-isopropyltetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.195787
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8319595
• LogD (pH = 7.4): 2.8319595
• Log P: 2.8319597
• Molar Refractivity: 87.0197 cm^3
• Polarizability: 34.05178 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.09
• LOG S: -3.49
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4