2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]acetamide

• ChemBase ID: 853419
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)Cn1c(=O)c2c(nc1)cccc2
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H20N4O4S/c21-15(17-7-10-25(23,24)20-8-3-4-9-20)11-19-12-18-14-6-2-1-5-13(14)16(19)22/h1-2,5-6,12H,3-4,7-11H2,(H,17,21)
• InChIKey: UHSVGEUAWUKUNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]acetamide
• IUPAC Traditional name: 2-(4-oxoquinazolin-3-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]acetamide
• Synonyms: 2-(4-oxo-3(4H)-quinazolinyl)-N-[2-(1-pyrrolidinylsulfonyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.668995
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8594385
• LogD (pH = 7.4): -0.8583154
• Log P: -0.85830104
• Molar Refractivity: 94.1557 cm^3
• Polarizability: 35.609715 Å^3
• Polar Surface Area: 99.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.08
• LOG S: -3.1
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 5