N-[(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase ID: 672635
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)NCC1(ON=C(C1)C)C
• Canonical SMILES: O=C(CCc1[nH]nc2c1CCCC2)NCC1(C)ON=C(C1)C
• InChI: InChI=1S/C16H24N4O2/c1-11-9-16(2,22-20-11)10-17-15(21)8-7-14-12-5-3-4-6-13(12)18-19-14/h3-10H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: LGKZVFPGYWFQEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC Traditional name: N-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• Synonyms: N-[(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.377772
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4596032
• LogD (pH = 7.4): 1.4675231
• Log P: 1.4676249
• Molar Refractivity: 84.4413 cm^3
• Polarizability: 32.10966 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.99
• LOG S: -2.27
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5