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

• ChemBase ID: 391015
• Molecular Formular: C22H18ClN3O2
• Molecular Mass: 391.85022
• Monoisotopic Mass: 391.10875451
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)c1ccc(C=C)cc1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C22H18ClN3O2/c1-2-14-3-5-15(6-4-14)22(27)26-12-19-8-17-7-16(9-20(23)21(17)28-19)18-10-24-13-25-11-18/h2-7,9-11,13,19H,1,8,12H2,(H,26,27)
• InChIKey: VBDFXJJJIWAXHA-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-ethenylbenzamide
• IUPAC Traditional name: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-ethenylbenzamide
• Synonyms: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-vinylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9898
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8557045
• LogD (pH = 7.4): 3.8557289
• Log P: 3.855729
• Molar Refractivity: 109.8567 cm^3
• Polarizability: 42.781975 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: 3.96
• LOG S: -6.3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5