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

• ChemBase ID: 320782
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(c2c3OC(Cc3ccc2)CNC(=O)CC(C)(C)C)nc(cc(n1)C)C
• Canonical SMILES: O=C(CC(C)(C)C)NCC1Cc2c(O1)c(ccc2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C21H27N3O2/c1-13-9-14(2)24-20(23-13)17-8-6-7-15-10-16(26-19(15)17)12-22-18(25)11-21(3,4)5/h6-9,16H,10-12H2,1-5H3,(H,22,25)
• InChIKey: UTHFEXKDKJEYOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.57305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5119405
• LogD (pH = 7.4): 3.5127027
• Log P: 3.5127125
• Molar Refractivity: 112.4046 cm^3
• Polarizability: 40.07435 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.8
• LOG S: -5.58
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5