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

• ChemBase ID: 388971
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: n1c(oc2c1cc(C(=O)NCCc1nc3c(c(n1)C)CCCC3)cc2)C(C)C
• Canonical SMILES: CC(c1nc2c(o1)ccc(c2)C(=O)NCCc1nc(C)c2c(n1)CCCC2)C
• InChI: InChI=1S/C22H26N4O2/c1-13(2)22-26-18-12-15(8-9-19(18)28-22)21(27)23-11-10-20-24-14(3)16-6-4-5-7-17(16)25-20/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,23,27)
• InChIKey: IDEIGFOCBUHWIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4966135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8188655
• LogD (pH = 7.4): 3.8192053
• Log P: 3.8192096
• Molar Refractivity: 107.4772 cm^3
• Polarizability: 41.83637 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.6
• LOG S: -6.72
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 4