2-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide

• ChemBase ID: 548540
• Molecular Formular: C19H17N3O4
• Molecular Mass: 351.35598
• Monoisotopic Mass: 351.12190604
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(N(Cc1nc2ccccc2c(=O)[nH]1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17N3O4/c1-22(10-17-20-14-5-3-2-4-13(14)19(24)21-17)18(23)9-12-6-7-15-16(8-12)26-11-25-15/h2-8H,9-11H2,1H3,(H,20,21,24)
• InChIKey: ASSCGTQPXDBGIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-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): 1.3489722
• LogD (pH = 7.4): 1.3472915
• Log P: 1.3494066
• Molar Refractivity: 95.5789 cm^3
• Polarizability: 35.646324 Å^3
• Polar Surface Area: 80.23 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: 1.55
• LOG S: -3.09
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 4