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

• ChemBase ID: 748007
• Molecular Formular: C20H22ClNO4
• Molecular Mass: 375.84598
• Monoisotopic Mass: 375.12373587
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)CC
• Canonical SMILES: CCC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cc(OC)ccc1OC
• InChI: InChI=1S/C20H22ClNO4/c1-4-19(23)22-11-15-8-13-7-12(9-17(21)20(13)26-15)16-10-14(24-2)5-6-18(16)25-3/h5-7,9-10,15H,4,8,11H2,1-3H3,(H,22,23)
• InChIKey: ADNHZNIYJAQIJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.437633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5735562
• LogD (pH = 7.4): 3.5735562
• Log P: 3.5735562
• Molar Refractivity: 100.3889 cm^3
• Polarizability: 40.39398 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.9
• LOG S: -5.19
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 3