2-(cyclohex-1-en-1-yl)-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase ID: 317970
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c12c(OC(C2)CNC(=O)CC2=CCCCC2)ccc(c1)c1nccnc1
• Canonical SMILES: O=C(CC1=CCCCC1)NCC1Cc2c(O1)ccc(c2)c1cnccn1
• InChI: InChI=1S/C21H23N3O2/c25-21(10-15-4-2-1-3-5-15)24-13-18-12-17-11-16(6-7-20(17)26-18)19-14-22-8-9-23-19/h4,6-9,11,14,18H,1-3,5,10,12-13H2,(H,24,25)
• InChIKey: UHCHOYZTKBJHPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohex-1-en-1-yl)-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC Traditional name: 2-(cyclohex-1-en-1-yl)-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• Synonyms: 2-(1-cyclohexen-1-yl)-N-{[5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.244605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4313416
• LogD (pH = 7.4): 2.4313478
• Log P: 2.431348
• Molar Refractivity: 99.9723 cm^3
• Polarizability: 39.936684 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: 3.31
• LOG S: -5.13
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5