5-[(methylsulfanyl)methyl]-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]furan-2-carboxamide

• ChemBase ID: 682363
• Molecular Formular: C17H17N3O3S
• Molecular Mass: 343.40018
• Monoisotopic Mass: 343.09906242
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(=O)c1oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C17H17N3O3S/c1-24-11-13-6-7-15(23-13)16(21)18-8-9-20-17(22)14-5-3-2-4-12(14)10-19-20/h2-7,10H,8-9,11H2,1H3,(H,18,21)
• InChIKey: WLMVILGRUVCKDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(methylsulfanyl)methyl]-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]furan-2-carboxamide
• IUPAC Traditional name: 5-[(methylsulfanyl)methyl]-N-[2-(1-oxophthalazin-2-yl)ethyl]furan-2-carboxamide
• Synonyms: 5-[(methylthio)methyl]-N-[2-(1-oxophthalazin-2(1H)-yl)ethyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.91249
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7849714
• LogD (pH = 7.4): 1.7849712
• Log P: 1.7849714
• Molar Refractivity: 95.0562 cm^3
• Polarizability: 34.750954 Å^3
• Polar Surface Area: 74.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.81
• LOG S: -2.4
• Polar Surface Area: 77.13 Å^2
• Rotatable Bonds: 6