4-[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5-methyl-1,3-oxazole

• ChemBase ID: 621763
• Molecular Formular: C24H23N3O3
• Molecular Mass: 401.45772
• Monoisotopic Mass: 401.17394161
• SMILES: N1(C(=O)c2ncoc2C)C(c2c(c3c([nH]2)cccc3)CC1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ncoc1C
• InChI: InChI=1S/C24H23N3O3/c1-3-29-17-10-8-16(9-11-17)23-22-19(18-6-4-5-7-20(18)26-22)12-13-27(23)24(28)21-15(2)30-14-25-21/h4-11,14,23,26H,3,12-13H2,1-2H3
• InChIKey: GVYMWBZKWWJVHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5-methyl-1,3-oxazole
• IUPAC Traditional name: 4-[1-(4-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5-methyl-1,3-oxazole
• Synonyms: 1-(4-ethoxyphenyl)-2-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180017
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.565043
• LogD (pH = 7.4): 3.565043
• Log P: 3.565043
• Molar Refractivity: 114.7977 cm^3
• Polarizability: 44.448483 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: 2.49
• LOG S: -4.25
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 4