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

• ChemBase ID: 421080
• Molecular Formular: C25H25N3O3
• Molecular Mass: 415.4843
• Monoisotopic Mass: 415.18959168
• SMILES: N1(C(c2c(c3c([nH]2)cccc3)CC1)c1c(c(c(cc1)OC)C)C)C(=O)c1c(nco1)C
• Canonical SMILES: COc1ccc(c(c1C)C)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ocnc1C
• InChI: InChI=1S/C25H25N3O3/c1-14-15(2)21(30-4)10-9-17(14)23-22-19(18-7-5-6-8-20(18)27-22)11-12-28(23)25(29)24-16(3)26-13-31-24/h5-10,13,23,27H,11-12H2,1-4H3
• InChIKey: LHGOOXYFFRDDOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7010372
• LogD (pH = 7.4): 3.7010374
• Log P: 3.7010374
• Molar Refractivity: 119.8228 cm^3
• Polarizability: 46.13652 Å^3
• Polar Surface Area: 71.36 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: 3.79
• LOG S: -5.95
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 2