2-[(3-chlorophenyl)methyl]-N-(pyrimidin-4-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 399039
• Molecular Formular: C20H15ClN4O2
• Molecular Mass: 378.8117
• Monoisotopic Mass: 378.08835342
• SMILES: n1c(oc2c1ccc(C(=O)NCc1ncncc1)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1oc2c(n1)ccc(c2)C(=O)NCc1ccncn1
• InChI: InChI=1S/C20H15ClN4O2/c21-15-3-1-2-13(8-15)9-19-25-17-5-4-14(10-18(17)27-19)20(26)23-11-16-6-7-22-12-24-16/h1-8,10,12H,9,11H2,(H,23,26)
• InChIKey: NRDFMUKXSIZMGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)methyl]-N-(pyrimidin-4-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(3-chlorophenyl)methyl]-N-(pyrimidin-4-ylmethyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(3-chlorobenzyl)-N-(4-pyrimidinylmethyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.253948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.83804
• LogD (pH = 7.4): 2.8380651
• Log P: 2.8380656
• Molar Refractivity: 101.4203 cm^3
• Polarizability: 39.52259 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: 2.99
• LOG S: -5.49
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5