3,5-dimethyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 647188
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C22H25N3O2/c1-13-8-9-19-17(12-13)14(2)21(27-19)22(26)23-11-10-20-24-15(3)16-6-4-5-7-18(16)25-20/h8-9,12H,4-7,10-11H2,1-3H3,(H,23,26)
• InChIKey: FVKLIOJSSPPMNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3,5-dimethyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• Synonyms: 3,5-dimethyl-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.083548
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0931883
• LogD (pH = 7.4): 4.0935264
• Log P: 4.0935307
• Molar Refractivity: 105.971 cm^3
• Polarizability: 40.80726 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.79
• LOG S: -6.91
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 4