N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyloxane-4-carboxamide

• ChemBase ID: 317712
• Molecular Formular: C24H28ClNO3
• Molecular Mass: 413.93702
• Monoisotopic Mass: 413.17577144
• SMILES: c12c(cc(cc1c1ccc(cc1)Cl)C)CC(O2)CNC(=O)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCC1Cc2c(O1)c(cc(c2)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H28ClNO3/c1-15-10-18-12-20(14-26-23(27)17-8-9-28-24(2,3)13-17)29-22(18)21(11-15)16-4-6-19(25)7-5-16/h4-7,10-11,17,20H,8-9,12-14H2,1-3H3,(H,26,27)
• InChIKey: MLBNGXALAOWYKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• IUPAC Traditional name: N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• Synonyms: N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.344079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8199415
• LogD (pH = 7.4): 4.819942
• Log P: 4.819942
• Molar Refractivity: 115.6845 cm^3
• Polarizability: 46.27458 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.97
• LOG S: -6.84
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4