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

• ChemBase ID: 521885
• Molecular Formular: C27H27NO4
• Molecular Mass: 429.50758
• Monoisotopic Mass: 429.19400835
• SMILES: c1(c2cc3c(OC(C3)CNC(=O)CCc3cc(OC)ccc3)cc2)c(C(=O)C)cccc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)NCC1Cc2c(O1)ccc(c2)c1ccccc1C(=O)C
• InChI: InChI=1S/C27H27NO4/c1-18(29)24-8-3-4-9-25(24)20-11-12-26-21(15-20)16-23(32-26)17-28-27(30)13-10-19-6-5-7-22(14-19)31-2/h3-9,11-12,14-15,23H,10,13,16-17H2,1-2H3,(H,28,30)
• InChIKey: WCVWXUVUZHAZLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.220545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.263203
• LogD (pH = 7.4): 4.263203
• Log P: 4.263203
• Molar Refractivity: 124.2197 cm^3
• Polarizability: 49.34451 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.58
• LOG S: -6.1
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7