N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase ID: 381634
• Molecular Formular: C17H15N3O4S
• Molecular Mass: 357.3837
• Monoisotopic Mass: 357.07832698
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: CN(C(=O)c1scc2c1OCCO2)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H15N3O4S/c1-20(17(22)15-14-12(9-25-15)23-6-7-24-14)8-13-18-11-5-3-2-4-10(11)16(21)19-13/h2-5,9H,6-8H2,1H3,(H,18,19,21)
• InChIKey: ADZADOSBVQGZNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC Traditional name: N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• Synonyms: N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6486845
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1716912
• LogD (pH = 7.4): 1.1698934
• Log P: 1.1720216
• Molar Refractivity: 93.6079 cm^3
• Polarizability: 34.1749 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.06
• LOG S: -3.56
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 3