3-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-(2-methylphenyl)propanamide

• ChemBase ID: 518423
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)CCC(=O)Nc1c(C)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCC(=O)Nc3ccccc3C)CCc1[nH]2
• InChI: InChI=1S/C22H25N3O2/c1-15-5-3-4-6-19(15)24-22(26)10-12-25-11-9-21-18(14-25)17-13-16(27-2)7-8-20(17)23-21/h3-8,13,23H,9-12,14H2,1-2H3,(H,24,26)
• InChIKey: RSFRQMNOJDMFPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-(2-methylphenyl)propanamide
• IUPAC Traditional name: 3-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-(2-methylphenyl)propanamide
• Synonyms: 3-(8-methoxy-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-N-(2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.295586
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3818139
• LogD (pH = 7.4): 2.9624574
• Log P: 3.2496407
• Molar Refractivity: 109.5504 cm^3
• Polarizability: 42.396408 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.39
• LOG S: -4.75
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 5