2-(methoxymethyl)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,3,4-oxadiazole

• ChemBase ID: 666596
• Molecular Formular: C16H16N4O3
• Molecular Mass: 312.32324
• Monoisotopic Mass: 312.12224039
• SMILES: c1(nnc(o1)COC)C(=O)N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: COCc1nnc(o1)C(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C16H16N4O3/c1-22-9-14-18-19-15(23-14)16(21)20-7-6-11-10-4-2-3-5-12(10)17-13(11)8-20/h2-5,17H,6-9H2,1H3
• InChIKey: YKSPIXLVAPGMRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.368474
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36229077
• LogD (pH = 7.4): 0.36229077
• Log P: 0.36229077
• Molar Refractivity: 85.1129 cm^3
• Polarizability: 32.25792 Å^3
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.59
• LOG S: -1.97
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 3