N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(4-methoxyphenyl)furan-2-carboxamide

• ChemBase ID: 690431
• Molecular Formular: C27H25N3O4
• Molecular Mass: 455.5051
• Monoisotopic Mass: 455.1845063
• SMILES: c1(c2c3OC(Cc3ccc2)CNC(=O)c2oc(cc2)c2ccc(cc2)OC)nc(cc(n1)C)C
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)NCC1Cc2c(O1)c(ccc2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C27H25N3O4/c1-16-13-17(2)30-26(29-16)22-6-4-5-19-14-21(33-25(19)22)15-28-27(31)24-12-11-23(34-24)18-7-9-20(32-3)10-8-18/h4-13,21H,14-15H2,1-3H3,(H,28,31)
• InChIKey: OHYVRXYIJRHMOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(4-methoxyphenyl)furan-2-carboxamide
• IUPAC Traditional name: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(4-methoxyphenyl)furan-2-carboxamide
• Synonyms: N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(4-methoxyphenyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.548302
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.895342
• LogD (pH = 7.4): 3.8961027
• Log P: 3.8961124
• Molar Refractivity: 138.6913 cm^3
• Polarizability: 50.583313 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.93
• LOG S: -6.75
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 5