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

• ChemBase ID: 549853
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c12OC(Cc2cccc1c1cncnc1)CNC(=O)/C=C/C(C)C
• Canonical SMILES: O=C(NCC1Cc2c(O1)c(ccc2)c1cncnc1)/C=C/C(C)C
• InChI: InChI=1S/C19H21N3O2/c1-13(2)6-7-18(23)22-11-16-8-14-4-3-5-17(19(14)24-16)15-9-20-12-21-10-15/h3-7,9-10,12-13,16H,8,11H2,1-2H3,(H,22,23)/b7-6+
• InChIKey: VXPMETZATARNOO-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.428603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5353055
• LogD (pH = 7.4): 2.5353234
• Log P: 2.5353236
• Molar Refractivity: 94.1659 cm^3
• Polarizability: 36.99039 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: 2.58
• LOG S: -5.44
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4