N-[(2S,4R,6S)-2-(2-methylpropyl)-6-(2,3,4-trimethoxyphenyl)oxan-4-yl]acetamide

• ChemBase ID: 369027
• Molecular Formular: C20H31NO5
• Molecular Mass: 365.46384
• Monoisotopic Mass: 365.2202231
• SMILES: c1([C@H]2O[C@H](C[C@H](C2)NC(=O)C)CC(C)C)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)CC(C)C
• InChI: InChI=1S/C20H31NO5/c1-12(2)9-15-10-14(21-13(3)22)11-18(26-15)16-7-8-17(23-4)20(25-6)19(16)24-5/h7-8,12,14-15,18H,9-11H2,1-6H3,(H,21,22)/t14-,15+,18+/m1/s1
• InChIKey: XNCXTKPMRNBFAJ-VKJFTORMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-(2-methylpropyl)-6-(2,3,4-trimethoxyphenyl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-(2-methylpropyl)-6-(2,3,4-trimethoxyphenyl)oxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6S*)-2-isobutyl-6-(2,3,4-trimethoxyphenyl)tetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.438483
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1364853
• LogD (pH = 7.4): 2.1364853
• Log P: 2.1364853
• Molar Refractivity: 99.6029 cm^3
• Polarizability: 39.32208 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.39
• LOG S: -3.05
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 7