N-[(2S,4R,6S)-2-(6-chloro-4-oxo-4H-chromen-3-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide

• ChemBase ID: 488252
• Molecular Formular: C20H24ClNO4
• Molecular Mass: 377.86186
• Monoisotopic Mass: 377.13938593
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)Cl)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1coc2c(c1=O)cc(cc2)Cl)C
• InChI: InChI=1S/C20H24ClNO4/c1-11(2)6-15-8-14(22-12(3)23)9-19(26-15)17-10-25-18-5-4-13(21)7-16(18)20(17)24/h4-5,7,10-11,14-15,19H,6,8-9H2,1-3H3,(H,22,23)/t14-,15+,19+/m1/s1
• InChIKey: FGGIUQYHDVRPOF-VCBZYWHSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.709594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7919075
• LogD (pH = 7.4): 2.7919078
• Log P: 2.7919078
• Molar Refractivity: 99.5641 cm^3
• Polarizability: 38.931747 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -3.7
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 4