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

• ChemBase ID: 663248
• Molecular Formular: C22H26ClNO4
• Molecular Mass: 403.89914
• Monoisotopic Mass: 403.155036
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)CC(C)C
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)CC(C)C)OC
• InChI: InChI=1S/C22H26ClNO4/c1-13(2)7-21(25)24-12-17-9-15-8-14(10-19(23)22(15)28-17)18-11-16(26-3)5-6-20(18)27-4/h5-6,8,10-11,13,17H,7,9,12H2,1-4H3,(H,24,25)
• InChIKey: YSAOVJGBGBWEQH-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-methylbutanamide
• IUPAC Traditional name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylbutanamide
• Synonyms: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.574446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.305144
• LogD (pH = 7.4): 4.305144
• Log P: 4.305144
• Molar Refractivity: 109.5385 cm^3
• Polarizability: 44.07576 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.83
• LOG S: -6.2
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4