methyl 6-[2-({2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamido}methyl)-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate

• ChemBase ID: 694069
• Molecular Formular: C27H26N4O5
• Molecular Mass: 486.51914
• Monoisotopic Mass: 486.19031995
• SMILES: c12c(c3ncc(C(=O)OC)cc3)cccc2CC(O1)CNC(=O)Cc1ccc(N2C(=O)NCC2)cc1
• Canonical SMILES: COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C27H26N4O5/c1-35-26(33)19-7-10-23(29-15-19)22-4-2-3-18-14-21(36-25(18)22)16-30-24(32)13-17-5-8-20(9-6-17)31-12-11-28-27(31)34/h2-10,15,21H,11-14,16H2,1H3,(H,28,34)(H,30,32)
• InChIKey: VGSJSGXLCGHREY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[2-({2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamido}methyl)-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-[2-({2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamido}methyl)-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate
• Synonyms: methyl 6-{2-[({[4-(2-oxo-1-imidazolidinyl)phenyl]acetyl}amino)methyl]-2,3-dihydro-1-benzofuran-7-yl}nicotinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.99278
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.410579
• LogD (pH = 7.4): 2.4106934
• Log P: 2.410695
• Molar Refractivity: 131.8324 cm^3
• Polarizability: 51.887554 Å^3
• Polar Surface Area: 109.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.26
• LOG S: -6.7
• Polar Surface Area: 109.86 Å^2
• Rotatable Bonds: 7