N-[(2S,4R,6S)-2-(3-chloro-4-ethoxyphenyl)-6-ethyloxan-4-yl]acetamide

• ChemBase ID: 425234
• Molecular Formular: C17H24ClNO3
• Molecular Mass: 325.83036
• Monoisotopic Mass: 325.14447131
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)CC)c1cc(c(cc1)OCC)Cl
• Canonical SMILES: CCOc1ccc(cc1Cl)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)CC
• InChI: InChI=1S/C17H24ClNO3/c1-4-14-9-13(19-11(3)20)10-17(22-14)12-6-7-16(21-5-2)15(18)8-12/h6-8,13-14,17H,4-5,9-10H2,1-3H3,(H,19,20)/t13-,14+,17+/m1/s1
• InChIKey: BOPVSBUFJBMWLW-KEYYUXOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-(3-chloro-4-ethoxyphenyl)-6-ethyloxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-(3-chloro-4-ethoxyphenyl)-6-ethyloxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6S*)-2-(3-chloro-4-ethoxyphenyl)-6-ethyltetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.751221
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6810927
• LogD (pH = 7.4): 2.6810927
• Log P: 2.6810927
• Molar Refractivity: 87.0803 cm^3
• Polarizability: 34.327774 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -3.48
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5