N-[(2S,4R,6S)-2-(2-butoxy-3-methoxyphenyl)-6-ethyloxan-4-yl]acetamide

• ChemBase ID: 380324
• Molecular Formular: C20H31NO4
• Molecular Mass: 349.46444
• Monoisotopic Mass: 349.22530848
• SMILES: [C@H]1(c2c(c(OC)ccc2)OCCCC)O[C@H](C[C@H](C1)NC(=O)C)CC
• Canonical SMILES: CCCCOc1c(OC)cccc1[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)CC
• InChI: InChI=1S/C20H31NO4/c1-5-7-11-24-20-17(9-8-10-18(20)23-4)19-13-15(21-14(3)22)12-16(6-2)25-19/h8-10,15-16,19H,5-7,11-13H2,1-4H3,(H,21,22)/t15-,16+,19+/m1/s1
• InChIKey: VQRXDJFFMQRPMT-GJYPPUQNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.495699
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.886468
• LogD (pH = 7.4): 2.886468
• Log P: 2.886468
• Molar Refractivity: 97.8637 cm^3
• Polarizability: 38.630844 Å^3
• Polar Surface Area: 56.79 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: 2.4
• LOG S: -3.8
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 8