N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase ID: 639622
• Molecular Formular: C26H26N4O3
• Molecular Mass: 442.50964
• Monoisotopic Mass: 442.20049071
• SMILES: c1(c2c3OC(Cc3ccc2)CNC(=O)c2cc(N3C(=O)CCC3)ccc2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)c1cccc2c1OC(C2)CNC(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C26H26N4O3/c1-16-12-17(2)29-25(28-16)22-9-4-6-18-14-21(33-24(18)22)15-27-26(32)19-7-3-8-20(13-19)30-11-5-10-23(30)31/h3-4,6-9,12-13,21H,5,10-11,14-15H2,1-2H3,(H,27,32)
• InChIKey: XPCNVRDUZTUVLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxopyrrolidin-1-yl)benzamide
• Synonyms: N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxo-1-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.632324
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8550904
• LogD (pH = 7.4): 2.8558521
• Log P: 2.8558617
• Molar Refractivity: 135.6977 cm^3
• Polarizability: 48.072163 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.8
• LOG S: -6.4
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5