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

• ChemBase ID: 362518
• Molecular Formular: C22H27NO4
• Molecular Mass: 369.45408
• Monoisotopic Mass: 369.19400835
• SMILES: [C@H]1(c2c(c(OC)ccc2)OC)O[C@H](C[C@@H](NC(=O)c2ccccc2)C1)CC
• Canonical SMILES: CC[C@H]1C[C@H](C[C@H](O1)c1cccc(c1OC)OC)NC(=O)c1ccccc1
• InChI: InChI=1S/C22H27NO4/c1-4-17-13-16(23-22(24)15-9-6-5-7-10-15)14-20(27-17)18-11-8-12-19(25-2)21(18)26-3/h5-12,16-17,20H,4,13-14H2,1-3H3,(H,23,24)/t16-,17+,20+/m1/s1
• InChIKey: XDEWQBCBAYKQMY-UWVAXJGDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095433
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.416743
• LogD (pH = 7.4): 3.4167433
• Log P: 3.4167433
• Molar Refractivity: 104.6606 cm^3
• Polarizability: 40.639133 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -4.25
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6