N-{3-[1-(3-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-oxopropyl}acetamide

• ChemBase ID: 367958
• Molecular Formular: C22H22ClN3O2
• Molecular Mass: 395.88198
• Monoisotopic Mass: 395.14005464
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(Cl)ccc1)C(=O)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC(=O)N1CCc2c(C1c1cccc(c1)Cl)[nH]c1c2cccc1
• InChI: InChI=1S/C22H22ClN3O2/c1-14(27)24-11-9-20(28)26-12-10-18-17-7-2-3-8-19(17)25-21(18)22(26)15-5-4-6-16(23)13-15/h2-8,13,22,25H,9-12H2,1H3,(H,24,27)
• InChIKey: CSFZGMRLKJZHPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.852307
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.720203
• LogD (pH = 7.4): 2.720203
• Log P: 2.720203
• Molar Refractivity: 109.736 cm^3
• Polarizability: 43.394806 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.77
• LOG S: -5.22
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4