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

• ChemBase ID: 499889
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: c12c(c3ncccn3)cccc2CC(O1)CNC(=O)/C(=C/C)/C
• Canonical SMILES: C/C=C(/C(=O)NCC1Cc2c(O1)c(ccc2)c1ncccn1)\C
• InChI: InChI=1S/C18H19N3O2/c1-3-12(2)18(22)21-11-14-10-13-6-4-7-15(16(13)23-14)17-19-8-5-9-20-17/h3-9,14H,10-11H2,1-2H3,(H,21,22)/b12-3+
• InChIKey: SSUKLGQZKBUTBV-KGVSQERTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.325693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.835838
• LogD (pH = 7.4): 2.8358529
• Log P: 2.835853
• Molar Refractivity: 99.6483 cm^3
• Polarizability: 34.46313 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -4.81
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4