2-[3-({8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)phenoxy]acetamide

• ChemBase ID: 745804
• Molecular Formular: C20H20ClN3O2
• Molecular Mass: 369.8447
• Monoisotopic Mass: 369.12440458
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)Cc1cc(OCC(=O)N)ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCc2c(C1)c1cc(Cl)ccc1[nH]2
• InChI: InChI=1S/C20H20ClN3O2/c21-14-4-5-18-16(9-14)17-11-24(7-6-19(17)23-18)10-13-2-1-3-15(8-13)26-12-20(22)25/h1-5,8-9,23H,6-7,10-12H2,(H2,22,25)
• InChIKey: WSCCTYTYHYLUAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)phenoxy]acetamide
• IUPAC Traditional name: 2-[3-({8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)phenoxy]acetamide
• Synonyms: 2-{3-[(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methyl]phenoxy}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.334953
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6647112
• LogD (pH = 7.4): 2.5479538
• Log P: 2.58648
• Molar Refractivity: 102.7721 cm^3
• Polarizability: 40.631676 Å^3
• Polar Surface Area: 71.35 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: 2.75
• LOG S: -4.25
• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 5