N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopent-1-ene-1-carboxamide

• ChemBase ID: 377019
• Molecular Formular: C19H18ClN3O2
• Molecular Mass: 355.81812
• Monoisotopic Mass: 355.10875451
• SMILES: c12c(cc(cc2Cl)c2nccnc2)CC(O1)CNC(=O)C1=CCCC1
• Canonical SMILES: O=C(C1=CCCC1)NCC1Cc2c(O1)c(Cl)cc(c2)c1cnccn1
• InChI: InChI=1S/C19H18ClN3O2/c20-16-9-13(17-11-21-5-6-22-17)7-14-8-15(25-18(14)16)10-23-19(24)12-3-1-2-4-12/h3,5-7,9,11,15H,1-2,4,8,10H2,(H,23,24)
• InChIKey: TVXCELGERZXBIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopent-1-ene-1-carboxamide
• IUPAC Traditional name: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopent-1-ene-1-carboxamide
• Synonyms: N-{[7-chloro-5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-cyclopentene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434733
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6581829
• LogD (pH = 7.4): 2.6581895
• Log P: 2.6581898
• Molar Refractivity: 95.6269 cm^3
• Polarizability: 38.12599 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: 3.05
• LOG S: -5.85
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4