5-(2-chloro-4-methoxyphenoxymethyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 347361
• Molecular Formular: C22H23ClN4O4
• Molecular Mass: 442.89542
• Monoisotopic Mass: 442.14078292
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C22H23ClN4O4/c1-13-16-5-3-4-6-18(16)26-21(25-13)11-24-22(28)19-10-15(31-27-19)12-30-20-8-7-14(29-2)9-17(20)23/h7-10H,3-6,11-12H2,1-2H3,(H,24,28)
• InChIKey: NMKYNLHHILWOFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.951046
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3759153
• LogD (pH = 7.4): 3.376039
• Log P: 3.376052
• Molar Refractivity: 115.7619 cm^3
• Polarizability: 43.65438 Å^3
• Polar Surface Area: 99.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.56
• LOG S: -6.48
• Polar Surface Area: 99.37 Å^2
• Rotatable Bonds: 6