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

• ChemBase ID: 556530
• Molecular Formular: C20H31NO4
• Molecular Mass: 349.46444
• Monoisotopic Mass: 349.22530848
• SMILES: c1([C@H]2O[C@H](C[C@H](C2)NC(=O)C)CC(C)C)c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)CC(C)C
• InChI: InChI=1S/C20H31NO4/c1-12(2)9-16-10-15(21-14(4)22)11-19(25-16)17-7-8-18(23-5)13(3)20(17)24-6/h7-8,12,15-16,19H,9-11H2,1-6H3,(H,21,22)/t15-,16+,19+/m1/s1
• InChIKey: HRKWOLGCBYAUKC-GJYPPUQNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.657748
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.807578
• LogD (pH = 7.4): 2.807578
• Log P: 2.807578
• Molar Refractivity: 98.1809 cm^3
• Polarizability: 38.554832 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: 2.6
• LOG S: -3.96
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6