3-(2-ethyl-1H-imidazol-1-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide

• ChemBase ID: 691945
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: n1(c(ncc1)CC)CCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: CCc1nccn1CCC(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C17H24N4O3/c1-3-16-18-5-7-21(16)6-4-17(22)19-15-11-23-10-13(15)9-14-8-12(2)20-24-14/h5,7-8,13,15H,3-4,6,9-11H2,1-2H3,(H,19,22)/t13-,15+/m1/s1
• InChIKey: PHPDLOHRPCGSKI-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.921181
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7412467
• LogD (pH = 7.4): 0.055773307
• Log P: 0.2527137
• Molar Refractivity: 89.2675 cm^3
• Polarizability: 34.04012 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.35
• LOG S: -2.63
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 7