N-[(2S,4R,6R)-2-(3,5-dimethoxyphenyl)-6-(4-fluorophenyl)oxan-4-yl]acetamide

• ChemBase ID: 330969
• Molecular Formular: C21H24FNO4
• Molecular Mass: 373.4179632
• Monoisotopic Mass: 373.16893647
• SMILES: O1[C@H](c2cc(cc(c2)OC)OC)C[C@@H](C[C@@H]1c1ccc(cc1)F)NC(=O)C
• Canonical SMILES: COc1cc(OC)cc(c1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)c1ccc(cc1)F
• InChI: InChI=1S/C21H24FNO4/c1-13(24)23-17-10-20(14-4-6-16(22)7-5-14)27-21(11-17)15-8-18(25-2)12-19(9-15)26-3/h4-9,12,17,20-21H,10-11H2,1-3H3,(H,23,24)/t17-,20-,21+/m1/s1
• InChIKey: BBOZGWDQNAAQOM-UIFIKXQLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.744944
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5504136
• LogD (pH = 7.4): 2.5504136
• Log P: 2.5504136
• Molar Refractivity: 99.5465 cm^3
• Polarizability: 38.68883 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -3.48
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5