5-ethyl-3-[1-(2-fluoro-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,2-oxazole

• ChemBase ID: 336560
• Molecular Formular: C24H22FN3O3
• Molecular Mass: 419.4481832
• Monoisotopic Mass: 419.1645198
• SMILES: c12C(N(C(=O)c3noc(c3)CC)CCc1c1c([nH]2)cccc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1noc(c1)CC
• InChI: InChI=1S/C24H22FN3O3/c1-3-14-13-21(27-31-14)24(29)28-11-10-17-16-6-4-5-7-20(16)26-22(17)23(28)18-9-8-15(30-2)12-19(18)25/h4-9,12-13,23,26H,3,10-11H2,1-2H3
• InChIKey: RBSDWGCZNUOETF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2961135
• LogD (pH = 7.4): 4.2961135
• Log P: 4.2961135
• Molar Refractivity: 115.5221 cm^3
• Polarizability: 44.10824 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.12
• LOG S: -6.33
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 2