methyl 2-(2-{[(1-acetylpiperidin-4-yl)formamido]methyl}-5-methyl-2,3-dihydro-1-benzofuran-7-yl)benzoate

• ChemBase ID: 853173
• Molecular Formular: C26H30N2O5
• Molecular Mass: 450.5268
• Monoisotopic Mass: 450.21547207
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)C1CCN(C(=O)C)CC1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C26H30N2O5/c1-16-12-19-14-20(15-27-25(30)18-8-10-28(11-9-18)17(2)29)33-24(19)23(13-16)21-6-4-5-7-22(21)26(31)32-3/h4-7,12-13,18,20H,8-11,14-15H2,1-3H3,(H,27,30)
• InChIKey: FHLHJRMIWFILSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-{[(1-acetylpiperidin-4-yl)formamido]methyl}-5-methyl-2,3-dihydro-1-benzofuran-7-yl)benzoate
• IUPAC Traditional name: methyl 2-(2-{[(1-acetylpiperidin-4-yl)formamido]methyl}-5-methyl-2,3-dihydro-1-benzofuran-7-yl)benzoate
• Synonyms: methyl 2-[2-({[(1-acetyl-4-piperidinyl)carbonyl]amino}methyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]benzoate

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 125.0948 cm^3
• Polarizability: 49.351456 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.332837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8147366
• LogD (pH = 7.4): 2.8147368
• Log P: 2.8147368

供应商提供(Chembridge)

• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 2.24
• LOG S: -4.41