2,3-dimethyl-N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase ID: 365954
• Molecular Formular: C24H24N2O2
• Molecular Mass: 372.45956
• Monoisotopic Mass: 372.18377802
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4ncc(cc4)C)cc3)C2)c(c(ccc1)C)C
• Canonical SMILES: Cc1ccc(nc1)c1ccc2c(c1)CC(O2)CNC(=O)c1cccc(c1C)C
• InChI: InChI=1S/C24H24N2O2/c1-15-7-9-22(25-13-15)18-8-10-23-19(11-18)12-20(28-23)14-26-24(27)21-6-4-5-16(2)17(21)3/h4-11,13,20H,12,14H2,1-3H3,(H,26,27)
• InChIKey: WPKXELFURUDLOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC Traditional name: 2,3-dimethyl-N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• Synonyms: 2,3-dimethyl-N-{[5-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.368883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.04912
• LogD (pH = 7.4): 5.145543
• Log P: 5.146935
• Molar Refractivity: 111.296 cm^3
• Polarizability: 43.603664 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.71
• LOG S: -7.2
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4