N-(2-ethoxyphenyl)-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propanamide

• ChemBase ID: 526637
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)CCC(=O)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)CCN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H25N3O2/c1-2-27-21-10-6-5-9-19(21)24-22(26)12-14-25-13-11-17-16-7-3-4-8-18(16)23-20(17)15-25/h3-10,23H,2,11-15H2,1H3,(H,24,26)
• InChIKey: OVDFMMCONFPVEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethoxyphenyl)-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propanamide
• IUPAC Traditional name: N-(2-ethoxyphenyl)-3-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propanamide
• Synonyms: N-(2-ethoxyphenyl)-3-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.445954
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8980935
• LogD (pH = 7.4): 3.1998699
• Log P: 3.321729
• Molar Refractivity: 109.1474 cm^3
• Polarizability: 42.478752 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.37
• LOG S: -4.72
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 6