2-cyclopropyl-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase ID: 826326
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: c12c(c3ncccn3)cccc2CC(O1)CNC(=O)CC1CC1
• Canonical SMILES: O=C(CC1CC1)NCC1Cc2c(O1)c(ccc2)c1ncccn1
• InChI: InChI=1S/C18H19N3O2/c22-16(9-12-5-6-12)21-11-14-10-13-3-1-4-15(17(13)23-14)18-19-7-2-8-20-18/h1-4,7-8,12,14H,5-6,9-11H2,(H,21,22)
• InChIKey: UCWKVXSFYYFHJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.299631
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2796247
• LogD (pH = 7.4): 2.2796388
• Log P: 2.279639
• Molar Refractivity: 96.9443 cm^3
• Polarizability: 33.973465 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: 1.92
• LOG S: -4.05
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5