N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase ID: 451068
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: c1(c2c(nc(n1)CNC(=O)c1cc3c(OCCO3)cc1)c(ccc2)C)N1CCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)NCc1nc(N2CCCC2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C23H24N4O3/c1-15-5-4-6-17-21(15)25-20(26-22(17)27-9-2-3-10-27)14-24-23(28)16-7-8-18-19(13-16)30-12-11-29-18/h4-8,13H,2-3,9-12,14H2,1H3,(H,24,28)
• InChIKey: GKTBTWGSIHESNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC Traditional name: N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• Synonyms: N-{[8-methyl-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4275465
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7687259
• LogD (pH = 7.4): 3.7780344
• Log P: 3.7781546
• Molar Refractivity: 115.1806 cm^3
• Polarizability: 44.157017 Å^3
• Polar Surface Area: 76.58 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: 3.94
• LOG S: -6.37
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 4