N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase ID: 411867
• Molecular Formular: C22H23ClN4O4
• Molecular Mass: 442.89542
• Monoisotopic Mass: 442.14078292
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)CCn1ncnc1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)CCn1cncn1)OC
• InChI: InChI=1S/C22H23ClN4O4/c1-29-16-3-4-20(30-2)18(10-16)14-7-15-8-17(31-22(15)19(23)9-14)11-25-21(28)5-6-27-13-24-12-26-27/h3-4,7,9-10,12-13,17H,5-6,8,11H2,1-2H3,(H,25,28)
• InChIKey: PXJGDNRXIXTKTJ-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-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC Traditional name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1,2,4-triazol-1-yl)propanamide
• Synonyms: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.239617
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5257053
• LogD (pH = 7.4): 2.5259452
• Log P: 2.5259485
• Molar Refractivity: 128.0378 cm^3
• Polarizability: 45.934837 Å^3
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.43
• LOG S: -5.34
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 6