N-(1H-indol-3-yl)-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 538536
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: c1(C(=O)Nc2c3c([nH]c2)cccc3)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)Nc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C16H17N3O2/c1-10(2)7-11-8-15(21-19-11)16(20)18-14-9-17-13-6-4-3-5-12(13)14/h3-6,8-10,17H,7H2,1-2H3,(H,18,20)
• InChIKey: KWNNJIGXUUYOCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-3-yl)-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-(1H-indol-3-yl)-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• Synonyms: N-1H-indol-3-yl-3-isobutyl-5-isoxazolecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.15
• LOG S: -3.95
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 82.3655 cm^3
• Polarizability: 31.418884 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.728236
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0119324
• LogD (pH = 7.4): 3.0119135
• Log P: 3.0119328