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

• ChemBase ID: 320851
• Molecular Formular: C22H20ClNO5
• Molecular Mass: 413.8509
• Monoisotopic Mass: 413.10300043
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)c1occc1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1ccco1)OC
• InChI: InChI=1S/C22H20ClNO5/c1-26-15-5-6-19(27-2)17(11-15)13-8-14-9-16(29-21(14)18(23)10-13)12-24-22(25)20-4-3-7-28-20/h3-8,10-11,16H,9,12H2,1-2H3,(H,24,25)
• InChIKey: OICLACZWXVKTGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}furan-2-carboxamide
• Synonyms: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.994056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7874415
• LogD (pH = 7.4): 3.7874415
• Log P: 3.7874415
• Molar Refractivity: 108.8234 cm^3
• Polarizability: 42.973408 Å^3
• Polar Surface Area: 69.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.28
• LOG S: -6.2
• Polar Surface Area: 69.93 Å^2
• Rotatable Bonds: 4