2,3-dimethyl-N-(1,2-oxazol-3-ylmethyl)-1H-indole-7-carboxamide

• ChemBase ID: 497781
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: c12[nH]c(c(c2cccc1C(=O)NCc1nocc1)C)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)NCc1ccon1
• InChI: InChI=1S/C15H15N3O2/c1-9-10(2)17-14-12(9)4-3-5-13(14)15(19)16-8-11-6-7-20-18-11/h3-7,17H,8H2,1-2H3,(H,16,19)
• InChIKey: NRFRODAGTWWTIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-N-(1,2-oxazol-3-ylmethyl)-1H-indole-7-carboxamide
• IUPAC Traditional name: 2,3-dimethyl-N-(1,2-oxazol-3-ylmethyl)-1H-indole-7-carboxamide
• Synonyms: N-(isoxazol-3-ylmethyl)-2,3-dimethyl-1H-indole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.695961
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.029797
• LogD (pH = 7.4): 2.0297973
• Log P: 2.0297973
• Molar Refractivity: 76.8429 cm^3
• Polarizability: 29.304853 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.65
• LOG S: -2.57
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 3