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

• ChemBase ID: 523506
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: c12c(c3ncccn3)cccc2CC(O1)CNC(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)NCC1Cc2c(O1)c(ccc2)c1ncccn1
• InChI: InChI=1S/C18H19N3O2/c1-2-3-8-16(22)21-12-14-11-13-6-4-7-15(17(13)23-14)18-19-9-5-10-20-18/h2,4-7,9-10,14H,1,3,8,11-12H2,(H,21,22)
• InChIKey: MFQNUMHGIPYWCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.365054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6042824
• LogD (pH = 7.4): 2.6042964
• Log P: 2.6042967
• Molar Refractivity: 98.843 cm^3
• Polarizability: 34.46313 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: 2.05
• LOG S: -3.88
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6