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

• ChemBase ID: 422035
• Molecular Formular: C19H23ClN4O2
• Molecular Mass: 374.86452
• Monoisotopic Mass: 374.15095368
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)CCCN(C)C
• Canonical SMILES: CN(CCCC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1)C
• InChI: InChI=1S/C19H23ClN4O2/c1-24(2)5-3-4-18(25)23-11-16-7-14-6-13(8-17(20)19(14)26-16)15-9-21-12-22-10-15/h6,8-10,12,16H,3-5,7,11H2,1-2H3,(H,23,25)
• InChIKey: UAFIEZJUTPARMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.661628
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7312312
• LogD (pH = 7.4): -0.54569304
• Log P: 1.6820251
• Molar Refractivity: 102.3833 cm^3
• Polarizability: 40.624817 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.38
• LOG S: -3.27
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6