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

• ChemBase ID: 598755
• Molecular Formular: C21H24ClNO4
• Molecular Mass: 389.87256
• Monoisotopic Mass: 389.13938593
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)C(C)C
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)C(C)C)OC
• InChI: InChI=1S/C21H24ClNO4/c1-12(2)21(24)23-11-16-8-14-7-13(9-18(22)20(14)27-16)17-10-15(25-3)5-6-19(17)26-4/h5-7,9-10,12,16H,8,11H2,1-4H3,(H,23,24)
• InChIKey: WVGPKSOVLKIUTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.461997
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1165423
• LogD (pH = 7.4): 4.1165423
• Log P: 4.1165423
• Molar Refractivity: 104.9634 cm^3
• Polarizability: 42.23463 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: 4.21
• LOG S: -5.56
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 3