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

• ChemBase ID: 650991
• Molecular Formular: C24H24ClNO5
• Molecular Mass: 441.90406
• Monoisotopic Mass: 441.13430055
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)CCc1occc1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)CCc1ccco1)OC
• InChI: InChI=1S/C24H24ClNO5/c1-28-18-5-7-22(29-2)20(13-18)15-10-16-11-19(31-24(16)21(25)12-15)14-26-23(27)8-6-17-4-3-9-30-17/h3-5,7,9-10,12-13,19H,6,8,11,14H2,1-2H3,(H,26,27)
• InChIKey: XCVWDHDMNOJDJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.248969
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.056268
• LogD (pH = 7.4): 4.056268
• Log P: 4.056268
• Molar Refractivity: 117.6298 cm^3
• Polarizability: 46.8564 Å^3
• Polar Surface Area: 69.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.64
• LOG S: -6.23
• Polar Surface Area: 69.93 Å^2
• Rotatable Bonds: 6