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

• ChemBase ID: 820668
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1[nH]c2c(c1CCC(=O)N(Cc1cc(no1)c1ccccc1)C)CCCC2
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H24N4O2/c1-25(14-16-13-20(24-27-16)15-7-3-2-4-8-15)21(26)12-11-19-17-9-5-6-10-18(17)22-23-19/h2-4,7-8,13H,5-6,9-12,14H2,1H3,(H,22,23)
• InChIKey: PTFZRXNZIKZNDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.484789
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.132321
• LogD (pH = 7.4): 3.132513
• Log P: 3.1325154
• Molar Refractivity: 105.0558 cm^3
• Polarizability: 40.555767 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -3.98
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 6