N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 708354
• Molecular Formular: C22H19N3O3
• Molecular Mass: 373.40456
• Monoisotopic Mass: 373.14264148
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C22H19N3O3/c26-22(15-9-10-19-20(11-15)28-13-27-19)25-18-8-4-7-17-16(18)12-23-21(24-17)14-5-2-1-3-6-14/h1-3,5-6,9-12,18H,4,7-8,13H2,(H,25,26)
• InChIKey: VCFTYOZNACRNSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-(2-phenyl-5,6,7,8-tetrahydro-5-quinazolinyl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.595926
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.68676
• LogD (pH = 7.4): 3.6869864
• Log P: 3.6869893
• Molar Refractivity: 114.246 cm^3
• Polarizability: 40.256367 Å^3
• Polar Surface Area: 73.34 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: 3.23
• LOG S: -4.97
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 3