3-(7,8-dimethyl-4-oxo-3,4-dihydroquinazolin-3-yl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 495758
• Molecular Formular: C14H16N2O3S
• Molecular Mass: 292.35344
• Monoisotopic Mass: 292.08816338
• SMILES: n1(c(=O)c2c(nc1)c(c(cc2)C)C)C1CS(=O)(=O)CC1
• Canonical SMILES: Cc1ccc2c(c1C)ncn(c2=O)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H16N2O3S/c1-9-3-4-12-13(10(9)2)15-8-16(14(12)17)11-5-6-20(18,19)7-11/h3-4,8,11H,5-7H2,1-2H3
• InChIKey: YQOUQGGQTMSZAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7,8-dimethyl-4-oxo-3,4-dihydroquinazolin-3-yl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(7,8-dimethyl-4-oxoquinazolin-3-yl)-1λ^6-thiolane-1,1-dione
• Synonyms: 3-(1,1-dioxidotetrahydro-3-thienyl)-7,8-dimethylquinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.75472695
• LogD (pH = 7.4): 0.75533646
• Log P: 0.7553443
• Molar Refractivity: 78.4295 cm^3
• Polarizability: 29.367216 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: -0.01
• LOG S: -2.63
• Polar Surface Area: 69.03 Å^2
• Rotatable Bonds: 1