3-(5-chloro-4-oxo-3,4-dihydroquinazolin-3-yl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 628211
• Molecular Formular: C12H11ClN2O3S
• Molecular Mass: 298.74534
• Monoisotopic Mass: 298.0178909
• SMILES: n1(c(=O)c2c(nc1)cccc2Cl)C1CS(=O)(=O)CC1
• Canonical SMILES: Clc1cccc2c1c(=O)n(cn2)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H11ClN2O3S/c13-9-2-1-3-10-11(9)12(16)15(7-14-10)8-4-5-19(17,18)6-8/h1-3,7-8H,4-6H2
• InChIKey: UFFNSJQEIYLVKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-4-oxo-3,4-dihydroquinazolin-3-yl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(5-chloro-4-oxoquinazolin-3-yl)-1λ^6-thiolane-1,1-dione
• Synonyms: 5-chloro-3-(1,1-dioxidotetrahydro-3-thienyl)quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.33243653
• LogD (pH = 7.4): 0.33254477
• Log P: 0.33254614
• Molar Refractivity: 73.1519 cm^3
• Polarizability: 27.807371 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.21
• LOG S: -2.51
• Polar Surface Area: 69.03 Å^2
• Rotatable Bonds: 1