3-(2H-1,3-benzodioxol-5-yl)-N-{[7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase ID: 659436
• Molecular Formular: C24H22N2O4
• Molecular Mass: 402.44248
• Monoisotopic Mass: 402.15795719
• SMILES: c12c(c3ncccc3)cccc2CC(O1)CNC(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CCc1ccc2c(c1)OCO2)NCC1Cc2c(O1)c(ccc2)c1ccccn1
• InChI: InChI=1S/C24H22N2O4/c27-23(10-8-16-7-9-21-22(12-16)29-15-28-21)26-14-18-13-17-4-3-5-19(24(17)30-18)20-6-1-2-11-25-20/h1-7,9,11-12,18H,8,10,13-15H2,(H,26,27)
• InChIKey: SBDWHWGLUHGKFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.175447
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6485622
• LogD (pH = 7.4): 3.654561
• Log P: 3.654638
• Molar Refractivity: 110.5917 cm^3
• Polarizability: 44.641754 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.54
• LOG S: -5.07
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 6