2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide

• ChemBase ID: 551621
• Molecular Formular: C16H17N3O4S
• Molecular Mass: 347.38888
• Monoisotopic Mass: 347.09397704
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: O=C(N(Cc1nc2ccccc2c(=O)[nH]1)C)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H17N3O4S/c1-19(15(20)8-11-6-7-24(22,23)10-11)9-14-17-13-5-3-2-4-12(13)16(21)18-14/h2-7,11H,8-10H2,1H3,(H,17,18,21)
• InChIKey: JTGXSHORAGBTNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
• Synonyms: 2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.648897
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8992883
• LogD (pH = 7.4): -0.90096897
• Log P: -0.8988538
• Molar Refractivity: 91.1129 cm^3
• Polarizability: 34.20309 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.72
• LOG S: -2.43
• Polar Surface Area: 100.2 Å^2
• Rotatable Bonds: 4