N-[(2S,4R,6S)-2-(3-cyanophenyl)-6-ethyloxan-4-yl]benzamide

• ChemBase ID: 511785
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: C(=O)(N[C@H]1C[C@H](O[C@H](C1)CC)c1cc(C#N)ccc1)c1ccccc1
• Canonical SMILES: CC[C@H]1C[C@H](C[C@H](O1)c1cccc(c1)C#N)NC(=O)c1ccccc1
• InChI: InChI=1S/C21H22N2O2/c1-2-19-12-18(23-21(24)16-8-4-3-5-9-16)13-20(25-19)17-10-6-7-15(11-17)14-22/h3-11,18-20H,2,12-13H2,1H3,(H,23,24)/t18-,19+,20+/m1/s1
• InChIKey: QHIXZCBFQPUHFW-AABGKKOBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5881817
• LogD (pH = 7.4): 3.588182
• Log P: 3.588182
• Molar Refractivity: 97.4558 cm^3
• Polarizability: 37.43451 Å^3
• Polar Surface Area: 62.12 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: 2.53
• LOG S: -4.07
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4