2-(furan-3-carbonyl)-1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 314875
• Molecular Formular: C23H20N2O3
• Molecular Mass: 372.4165
• Monoisotopic Mass: 372.14739251
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(OC)ccc1)C(=O)c1cocc1
• Canonical SMILES: COc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cocc1
• InChI: InChI=1S/C23H20N2O3/c1-27-17-6-4-5-15(13-17)22-21-19(18-7-2-3-8-20(18)24-21)9-11-25(22)23(26)16-10-12-28-14-16/h2-8,10,12-14,22,24H,9,11H2,1H3
• InChIKey: LBTWXRHSTKNUCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-3-carbonyl)-1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 2-(furan-3-carbonyl)-1-(3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 2-(3-furoyl)-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180004
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8211775
• LogD (pH = 7.4): 3.8211775
• Log P: 3.8211775
• Molar Refractivity: 107.0754 cm^3
• Polarizability: 41.727985 Å^3
• Polar Surface Area: 58.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.72
• LOG S: -4.92
• Polar Surface Area: 58.47 Å^2
• Rotatable Bonds: 2