3-ethyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-oxazole

• ChemBase ID: 474412
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: c1(C(=O)N2Cc3c(c4c([nH]3)cccc4)CC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C17H17N3O2/c1-2-11-9-16(22-19-11)17(21)20-8-7-13-12-5-3-4-6-14(12)18-15(13)10-20/h3-6,9,18H,2,7-8,10H2,1H3
• InChIKey: KPEDTIDJYMUBBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-oxazole
• IUPAC Traditional name: 3-ethyl-5-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-oxazole
• Synonyms: 2-[(3-ethyl-5-isoxazolyl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.368496
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1708148
• LogD (pH = 7.4): 2.1708155
• Log P: 2.1708155
• Molar Refractivity: 84.3539 cm^3
• Polarizability: 32.33904 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -4.57
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 1