2-[2-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine

• ChemBase ID: 594117
• Molecular Formular: C27H22N4O2
• Molecular Mass: 434.48918
• Monoisotopic Mass: 434.17427596
• SMILES: N1(C(=O)c2c(noc2C)c2ccccc2)C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1
• Canonical SMILES: Cc1onc(c1C(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1ccccc1
• InChI: InChI=1S/C27H22N4O2/c1-17-23(24(30-33-17)18-9-3-2-4-10-18)27(32)31-16-14-20-19-11-5-6-12-21(19)29-25(20)26(31)22-13-7-8-15-28-22/h2-13,15,26,29H,14,16H2,1H3
• InChIKey: CBYZDLZAXAWWTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• IUPAC Traditional name: 2-[2-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• Synonyms: 2-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.143905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4462957
• LogD (pH = 7.4): 4.451705
• Log P: 4.451774
• Molar Refractivity: 126.8507 cm^3
• Polarizability: 50.19046 Å^3
• Polar Surface Area: 75.02 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: 4.0
• LOG S: -6.69
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3