N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylbutanamide

• ChemBase ID: 356015
• Molecular Formular: C19H21ClN2O2
• Molecular Mass: 344.83524
• Monoisotopic Mass: 344.1291556
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccncc1)C
• InChI: InChI=1S/C19H21ClN2O2/c1-3-12(2)19(23)22-11-16-9-14-8-15(20)10-17(18(14)24-16)13-4-6-21-7-5-13/h4-8,10,12,16H,3,9,11H2,1-2H3,(H,22,23)
• InChIKey: SGACGIQMWSTNTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylbutanamide
• IUPAC Traditional name: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylbutanamide
• Synonyms: N-{[5-chloro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.775658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.613669
• LogD (pH = 7.4): 3.6581757
• Log P: 3.6587813
• Molar Refractivity: 94.4811 cm^3
• Polarizability: 38.120113 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.82
• LOG S: -4.95
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4