N-[(2S,4R,6S)-2-{3-[(diethylamino)methyl]-4-methoxyphenyl}-6-ethyloxan-4-yl]acetamide

• ChemBase ID: 644953
• Molecular Formular: C21H34N2O3
• Molecular Mass: 362.50626
• Monoisotopic Mass: 362.25694296
• SMILES: c1(cc([C@H]2O[C@H](C[C@H](C2)NC(=O)C)CC)ccc1OC)CN(CC)CC
• Canonical SMILES: CC[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1ccc(c(c1)CN(CC)CC)OC
• InChI: InChI=1S/C21H34N2O3/c1-6-19-12-18(22-15(4)24)13-21(26-19)16-9-10-20(25-5)17(11-16)14-23(7-2)8-3/h9-11,18-19,21H,6-8,12-14H2,1-5H3,(H,22,24)/t18-,19+,21+/m1/s1
• InChIKey: KPBZYCFVQYFOOV-DYXWJJEUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-{3-[(diethylamino)methyl]-4-methoxyphenyl}-6-ethyloxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-{3-[(diethylamino)methyl]-4-methoxyphenyl}-6-ethyloxan-4-yl]acetamide
• Synonyms: N-((2S*,4R*,6S*)-2-{3-[(diethylamino)methyl]-4-methoxyphenyl}-6-ethyltetrahydro-2H-pyran-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.584252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5590441
• LogD (pH = 7.4): 1.1778922
• Log P: 2.375253
• Molar Refractivity: 105.5668 cm^3
• Polarizability: 41.31574 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -3.53
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8