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

• ChemBase ID: 436395
• Molecular Formular: C18H18ClN3O2
• Molecular Mass: 343.80742
• Monoisotopic Mass: 343.10875451
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C18H18ClN3O2/c1-2-3-4-17(23)22-10-15-6-13-5-12(7-16(19)18(13)24-15)14-8-20-11-21-9-14/h2,5,7-9,11,15H,1,3-4,6,10H2,(H,22,23)
• InChIKey: XWUBKTVDCQYLIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.515787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5505133
• LogD (pH = 7.4): 2.5505373
• Log P: 2.5505378
• Molar Refractivity: 93.3729 cm^3
• Polarizability: 37.014446 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -4.49
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6