N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2,3-dihydro-1-benzofuran-5-carboxamide

• ChemBase ID: 515198
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: O1c2c(OCC1CCNC(=O)c1cc3c(OCC3)cc1)cccc2
• Canonical SMILES: O=C(c1ccc2c(c1)CCO2)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H19NO4/c21-19(14-5-6-16-13(11-14)8-10-22-16)20-9-7-15-12-23-17-3-1-2-4-18(17)24-15/h1-6,11,15H,7-10,12H2,(H,20,21)
• InChIKey: YBLRQFYGKHGQGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2,3-dihydro-1-benzofuran-5-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2,3-dihydro-1-benzofuran-5-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2,3-dihydro-1-benzofuran-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.103103
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3643594
• LogD (pH = 7.4): 2.3643596
• Log P: 2.3643596
• Molar Refractivity: 89.3879 cm^3
• Polarizability: 34.30609 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -4.09
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4