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

• ChemBase ID: 535015
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: [C@@H]1(O[C@H](C[C@@H](NC(=O)c2ccccc2)C1)CC)c1c(OCC(=O)N)cccc1
• Canonical SMILES: CC[C@H]1C[C@H](C[C@H](O1)c1ccccc1OCC(=O)N)NC(=O)c1ccccc1
• InChI: InChI=1S/C22H26N2O4/c1-2-17-12-16(24-22(26)15-8-4-3-5-9-15)13-20(28-17)18-10-6-7-11-19(18)27-14-21(23)25/h3-11,16-17,20H,2,12-14H2,1H3,(H2,23,25)(H,24,26)/t16-,17+,20+/m1/s1
• InChIKey: AKAFOJVNCVNMMN-UWVAXJGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-[2-(carbamoylmethoxy)phenyl]-6-ethyloxan-4-yl]benzamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-[2-(carbamoylmethoxy)phenyl]-6-ethyloxan-4-yl]benzamide
• Synonyms: N-{(2S*,4R*,6S*)-2-[2-(2-amino-2-oxoethoxy)phenyl]-6-ethyltetrahydro-2H-pyran-4-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.95927
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.245455
• LogD (pH = 7.4): 2.2454553
• Log P: 2.2454553
• Molar Refractivity: 106.1042 cm^3
• Polarizability: 41.175495 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -3.28
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 7