N-(1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}pyrrolidin-3-yl)acetamide

• ChemBase ID: 327173
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c1(C(=O)N2CC(NC(=O)C)CC2)noc(c1)COc1cc2c(cc1)CCCC2
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C21H25N3O4/c1-14(25)22-17-8-9-24(12-17)21(26)20-11-19(28-23-20)13-27-18-7-6-15-4-2-3-5-16(15)10-18/h6-7,10-11,17H,2-5,8-9,12-13H2,1H3,(H,22,25)
• InChIKey: GRVJRNKNWMUHGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}pyrrolidin-3-yl)acetamide
• IUPAC Traditional name: N-(1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}pyrrolidin-3-yl)acetamide
• Synonyms: N-[1-({5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]isoxazol-3-yl}carbonyl)pyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.490736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9307557
• LogD (pH = 7.4): 1.9307557
• Log P: 1.9307559
• Molar Refractivity: 104.3955 cm^3
• Polarizability: 39.31961 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.39
• LOG S: -2.33
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5