2,4,5-trimethoxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide

• ChemBase ID: 597569
• Molecular Formular: C19H24N2O6
• Molecular Mass: 376.40366
• Monoisotopic Mass: 376.1634365
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(cc(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C)OC
• InChI: InChI=1S/C19H24N2O6/c1-11-5-13(27-21-11)6-12-9-26-10-15(12)20-19(22)14-7-17(24-3)18(25-4)8-16(14)23-2/h5,7-8,12,15H,6,9-10H2,1-4H3,(H,20,22)/t12-,15+/m1/s1
• InChIKey: GQVWWAJCINQRPA-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trimethoxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide
• IUPAC Traditional name: 2,4,5-trimethoxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide
• Synonyms: 2,4,5-trimethoxy-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.94903
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.79347473
• LogD (pH = 7.4): 0.79348
• Log P: 0.79348016
• Molar Refractivity: 98.2102 cm^3
• Polarizability: 37.324234 Å^3
• Polar Surface Area: 92.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.52
• LOG S: -2.39
• Polar Surface Area: 92.05 Å^2
• Rotatable Bonds: 7