N-[(2S,4R,6S)-2-(4-butoxyphenyl)-6-ethyloxan-4-yl]acetamide

• ChemBase ID: 535973
• Molecular Formular: C19H29NO3
• Molecular Mass: 319.43846
• Monoisotopic Mass: 319.21474379
• SMILES: O1[C@@H](C[C@H](NC(=O)C)C[C@@H]1CC)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)CC
• InChI: InChI=1S/C19H29NO3/c1-4-6-11-22-18-9-7-15(8-10-18)19-13-16(20-14(3)21)12-17(5-2)23-19/h7-10,16-17,19H,4-6,11-13H2,1-3H3,(H,20,21)/t16-,17+,19+/m1/s1
• InChIKey: QAUBIBGFJPDRSX-AOIWGVFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.554373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0441391
• LogD (pH = 7.4): 3.0441391
• Log P: 3.0441391
• Molar Refractivity: 91.4005 cm^3
• Polarizability: 36.10901 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.67
• LOG S: -3.81
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7