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

• ChemBase ID: 354002
• Molecular Formular: C20H23ClN2O2
• Molecular Mass: 358.86182
• Monoisotopic Mass: 358.14480567
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)CCC(C)C
• Canonical SMILES: CC(CCC(=O)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccncc1)C
• InChI: InChI=1S/C20H23ClN2O2/c1-13(2)3-4-19(24)23-12-17-10-15-9-16(21)11-18(20(15)25-17)14-5-7-22-8-6-14/h5-9,11,13,17H,3-4,10,12H2,1-2H3,(H,23,24)
• InChIKey: CSBXFVDGGLXMIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.890608
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8022704
• LogD (pH = 7.4): 3.8467772
• Log P: 3.8473828
• Molar Refractivity: 99.0562 cm^3
• Polarizability: 39.963158 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.44
• LOG S: -5.9
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5