N-[(2S,4R,6S)-2-(4-chlorophenyl)-6-ethyloxan-4-yl]benzamide

• ChemBase ID: 779561
• Molecular Formular: C20H22ClNO2
• Molecular Mass: 343.84718
• Monoisotopic Mass: 343.13390663
• SMILES: C(=O)(N[C@H]1C[C@H](O[C@H](C1)CC)c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: CC[C@H]1C[C@H](C[C@H](O1)c1ccc(cc1)Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C20H22ClNO2/c1-2-18-12-17(22-20(23)15-6-4-3-5-7-15)13-19(24-18)14-8-10-16(21)11-9-14/h3-11,17-19H,2,12-13H2,1H3,(H,22,23)/t17-,18+,19+/m1/s1
• InChIKey: XCHRLDXBVPTDEP-QYZOEREBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095433
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.33613
• LogD (pH = 7.4): 4.3361306
• Log P: 4.3361306
• Molar Refractivity: 96.539 cm^3
• Polarizability: 37.462837 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.81
• LOG S: -4.96
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4