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

• ChemBase ID: 415581
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCC(=O)NC
• Canonical SMILES: CNC(=O)CNC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C18H21N3O4/c1-19-17(22)10-20-18(23)16-9-15(25-21-16)11-24-14-7-6-12-4-2-3-5-13(12)8-14/h6-9H,2-5,10-11H2,1H3,(H,19,22)(H,20,23)
• InChIKey: IUHNWSDQUQIFGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-({5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazol-3-yl}formamido)acetamide
• IUPAC Traditional name: N-methyl-2-({5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazol-3-yl}formamido)acetamide
• Synonyms: N-[2-(methylamino)-2-oxoethyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.126077
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6317317
• LogD (pH = 7.4): 1.6317246
• Log P: 1.6317319
• Molar Refractivity: 92.3421 cm^3
• Polarizability: 34.539253 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.17
• LOG S: -2.7
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 6