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

• ChemBase ID: 532596
• Molecular Formular: C27H25NO5
• Molecular Mass: 443.4911
• Monoisotopic Mass: 443.17327291
• SMILES: c1(c2cc3c(OC(C3)CNC(=O)CCc3cc4c(OCO4)cc3)cc2)c(C(=O)C)cccc1
• Canonical SMILES: O=C(CCc1ccc2c(c1)OCO2)NCC1Cc2c(O1)ccc(c2)c1ccccc1C(=O)C
• InChI: InChI=1S/C27H25NO5/c1-17(29)22-4-2-3-5-23(22)19-8-10-24-20(13-19)14-21(33-24)15-28-27(30)11-7-18-6-9-25-26(12-18)32-16-31-25/h2-6,8-10,12-13,21H,7,11,14-16H2,1H3,(H,28,30)
• InChIKey: UBPSPARKMIHSDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.02331
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.044108
• LogD (pH = 7.4): 4.044108
• Log P: 4.044108
• Molar Refractivity: 123.5234 cm^3
• Polarizability: 49.268597 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.22
• LOG S: -5.7
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7