N-methyl-3-(2-phenylpropyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 361559
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(C(=O)N(Cc2n[nH]c3c2CCCC3)C)cc(no1)CC(c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1onc(c1)CC(c1ccccc1)C)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C22H26N4O2/c1-15(16-8-4-3-5-9-16)12-17-13-21(28-25-17)22(27)26(2)14-20-18-10-6-7-11-19(18)23-24-20/h3-5,8-9,13,15H,6-7,10-12,14H2,1-2H3,(H,23,24)
• InChIKey: AGKPYMSQPRHJOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(2-phenylpropyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-methyl-3-(2-phenylpropyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-5-carboxamide
• Synonyms: N-methyl-3-(2-phenylpropyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5794468
• LogD (pH = 7.4): 3.579558
• Log P: 3.5795593
• Molar Refractivity: 110.0038 cm^3
• Polarizability: 40.682304 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: 3.12
• LOG S: -5.65
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 6