2-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}-2,3-dihydro-1H-isoindole

• ChemBase ID: 681911
• Molecular Formular: C18H15N3O2S
• Molecular Mass: 337.3956
• Monoisotopic Mass: 337.08849774
• SMILES: N1(C(=O)c2oc(cc2)CSc2ncccn2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1Cc2c(C1)cccc2)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C18H15N3O2S/c22-17(21-10-13-4-1-2-5-14(13)11-21)16-7-6-15(23-16)12-24-18-19-8-3-9-20-18/h1-9H,10-12H2
• InChIKey: XQTJBVGFOQWSHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 2-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}-1,3-dihydroisoindole
• Synonyms: 2-{5-[(pyrimidin-2-ylthio)methyl]-2-furoyl}isoindoline

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.575398
• LogD (pH = 7.4): 2.5754662
• Log P: 2.5754669
• Molar Refractivity: 94.5504 cm^3
• Polarizability: 35.301235 Å^3
• Polar Surface Area: 59.23 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.21
• LOG S: -3.55
• Polar Surface Area: 59.23 Å^2