N-(1-{2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carbonyl}pyrrolidin-3-yl)acetamide

• ChemBase ID: 735919
• Molecular Formular: C20H20N4O4
• Molecular Mass: 380.3972
• Monoisotopic Mass: 380.14845514
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)c1coc(n1)COc1cccc2c1nccc2
• InChI: InChI=1S/C20H20N4O4/c1-13(25)22-15-7-9-24(10-15)20(26)16-11-28-18(23-16)12-27-17-6-2-4-14-5-3-8-21-19(14)17/h2-6,8,11,15H,7,9-10,12H2,1H3,(H,22,25)
• InChIKey: LUMJUBBBOGEWGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carbonyl}pyrrolidin-3-yl)acetamide
• IUPAC Traditional name: N-(1-{2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carbonyl}pyrrolidin-3-yl)acetamide
• Synonyms: N-[1-({2-[(quinolin-8-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)pyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.399049
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.36574286
• LogD (pH = 7.4): 0.3666559
• Log P: 0.36666757
• Molar Refractivity: 99.5515 cm^3
• Polarizability: 39.423862 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.82
• LOG S: -1.73
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 5