5-({8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-3-methyl-1,2-oxazole

• ChemBase ID: 369356
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)Cc1onc(c1)C
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)Cc1onc(c1)C
• InChI: InChI=1S/C17H19N3O2/c1-11-7-13(22-19-11)9-20-6-5-17-15(10-20)14-8-12(21-2)3-4-16(14)18-17/h3-4,7-8,18H,5-6,9-10H2,1-2H3
• InChIKey: SDTQNFPHMGNICM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-3-methyl-1,2-oxazole
• IUPAC Traditional name: 5-({8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-3-methyl-1,2-oxazole
• Synonyms: 8-methoxy-2-[(3-methylisoxazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.239271
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8996285
• LogD (pH = 7.4): 1.6970354
• Log P: 1.7273113
• Molar Refractivity: 85.9715 cm^3
• Polarizability: 33.464138 Å^3
• Polar Surface Area: 54.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.66
• LOG S: -1.77
• Polar Surface Area: 54.29 Å^2
• Rotatable Bonds: 3