1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-1,4-diazepan-5-one

• ChemBase ID: 741170
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: c12c(c(oc1cc(c(c2)OC)CN1CCC(=O)NCC1)C)c1ccccc1
• Canonical SMILES: COc1cc2c(cc1CN1CCNC(=O)CC1)oc(c2c1ccccc1)C
• InChI: InChI=1S/C22H24N2O3/c1-15-22(16-6-4-3-5-7-16)18-13-19(26-2)17(12-20(18)27-15)14-24-10-8-21(25)23-9-11-24/h3-7,12-13H,8-11,14H2,1-2H3,(H,23,25)
• InChIKey: ZZVNCPXQWVDWHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-1,4-diazepan-5-one
• Synonyms: 1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.202979
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.684787
• LogD (pH = 7.4): 2.341082
• Log P: 2.7230859
• Molar Refractivity: 105.7248 cm^3
• Polarizability: 43.033382 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -4.15
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 4