2-methoxy-1-[1-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

• ChemBase ID: 554873
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(C2c3c(c4c([nH]3)cccc4)CCN2C(=O)COC)nc2c(n1C)cccc2
• Canonical SMILES: COCC(=O)N1CCc2c(C1c1nc3c(n1C)cccc3)[nH]c1c2cccc1
• InChI: InChI=1S/C22H22N4O2/c1-25-18-10-6-5-9-17(18)24-22(25)21-20-15(11-12-26(21)19(27)13-28-2)14-7-3-4-8-16(14)23-20/h3-10,21,23H,11-13H2,1-2H3
• InChIKey: YZKFYBLJVFBAML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-[1-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-[1-(1-methyl-1,3-benzodiazol-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• Synonyms: 2-(methoxyacetyl)-1-(1-methyl-1H-benzimidazol-2-yl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112699
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4856071
• LogD (pH = 7.4): 2.5447834
• Log P: 2.545597
• Molar Refractivity: 107.091 cm^3
• Polarizability: 43.447956 Å^3
• Polar Surface Area: 63.15 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: 3.16
• LOG S: -5.74
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 3