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

• ChemBase ID: 617043
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)Cc2cc(OC)ccc2)COC1
• Canonical SMILES: COc1cccc(c1)CC(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H22N2O4/c1-12-6-16(24-20-12)9-14-10-23-11-17(14)19-18(21)8-13-4-3-5-15(7-13)22-2/h3-7,14,17H,8-11H2,1-2H3,(H,19,21)/t14-,17+/m1/s1
• InChIKey: CWOGUEHALAFJOH-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.790731
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0889827
• LogD (pH = 7.4): 1.088988
• Log P: 1.0889881
• Molar Refractivity: 89.3352 cm^3
• Polarizability: 34.272552 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.66
• LOG S: -2.17
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6