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

• ChemBase ID: 328795
• Molecular Formular: C21H24ClN3O3
• Molecular Mass: 401.88656
• Monoisotopic Mass: 401.15061932
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C21H24ClN3O3/c1-21(2)8-13(3-4-27-21)20(26)25-11-17-6-15-5-14(7-18(22)19(15)28-17)16-9-23-12-24-10-16/h5,7,9-10,12-13,17H,3-4,6,8,11H2,1-2H3,(H,25,26)
• InChIKey: CJPSHEVHTAGCIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.565251
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3829854
• LogD (pH = 7.4): 2.3830097
• Log P: 2.3830101
• Molar Refractivity: 107.3076 cm^3
• Polarizability: 42.750866 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.18
• LOG S: -4.98
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4