1-(4-chlorophenyl)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutane-1-carboxamide

• ChemBase ID: 346296
• Molecular Formular: C26H26ClN3O2
• Molecular Mass: 447.95654
• Monoisotopic Mass: 447.17135477
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)C2(c3ccc(cc3)Cl)CCC2)cc1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C26H26ClN3O2/c1-16-14-28-17(2)24(30-16)18-4-9-23-19(12-18)13-22(32-23)15-29-25(31)26(10-3-11-26)20-5-7-21(27)8-6-20/h4-9,12,14,22H,3,10-11,13,15H2,1-2H3,(H,29,31)
• InChIKey: IRCSDRVGPPSCFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutane-1-carboxamide
• IUPAC Traditional name: 1-(4-chlorophenyl)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutane-1-carboxamide
• Synonyms: 1-(4-chlorophenyl)-N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.495793
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.315758
• LogD (pH = 7.4): 4.3157916
• Log P: 4.315792
• Molar Refractivity: 123.929 cm^3
• Polarizability: 49.624184 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.98
• LOG S: -7.66
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5