3-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-4-methyl-1,2,5-oxadiazole

• ChemBase ID: 390378
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(C(=O)c2nonc2C)C(c2c(c3c([nH]2)cccc3)CC1)C1CCCCC1
• Canonical SMILES: Cc1nonc1C(=O)N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H24N4O2/c1-13-18(24-27-23-13)21(26)25-12-11-16-15-9-5-6-10-17(15)22-19(16)20(25)14-7-3-2-4-8-14/h5-6,9-10,14,20,22H,2-4,7-8,11-12H2,1H3
• InChIKey: VRVCTKCNQUNLFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.284268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.334479
• LogD (pH = 7.4): 3.334479
• Log P: 3.334479
• Molar Refractivity: 103.8213 cm^3
• Polarizability: 39.952553 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.88
• LOG S: -5.02
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2