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

• ChemBase ID: 336917
• Molecular Formular: C25H20ClN3O4
• Molecular Mass: 461.897
• Monoisotopic Mass: 461.11423382
• SMILES: o1c(C(=O)NCC2Oc3c(cc(cc3Cl)c3nccnc3)C2)ccc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cnccn1
• InChI: InChI=1S/C25H20ClN3O4/c1-31-18-4-2-15(3-5-18)22-6-7-23(33-22)25(30)29-13-19-11-17-10-16(12-20(26)24(17)32-19)21-14-27-8-9-28-21/h2-10,12,14,19H,11,13H2,1H3,(H,29,30)
• InChIKey: COMMWFJUKCCCAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(4-methoxyphenyl)furan-2-carboxamide
• IUPAC Traditional name: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(4-methoxyphenyl)furan-2-carboxamide
• Synonyms: N-{[7-chloro-5-(2-pyrazinyl)-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): 3.462839
• LogD (pH = 7.4): 3.4628446
• Log P: 3.4628448
• Molar Refractivity: 122.6881 cm^3
• Polarizability: 49.60354 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: 4.7
• LOG S: -7.34
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 5