N-(1,3-benzoxazol-2-ylmethyl)-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 329624
• Molecular Formular: C24H19N3O3
• Molecular Mass: 397.42596
• Monoisotopic Mass: 397.14264148
• SMILES: n1c(oc2c1cc(C(=O)NCc1nc3c(o1)cccc3)cc2)CCc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCc1ccccc1)NCc1nc2c(o1)cccc2
• InChI: InChI=1S/C24H19N3O3/c28-24(25-15-23-26-18-8-4-5-9-20(18)30-23)17-11-12-21-19(14-17)27-22(29-21)13-10-16-6-2-1-3-7-16/h1-9,11-12,14H,10,13,15H2,(H,25,28)
• InChIKey: ZQNMCONUOYTOHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzoxazol-2-ylmethyl)-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-(1,3-benzoxazol-2-ylmethyl)-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-(1,3-benzoxazol-2-ylmethyl)-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091323
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9404123
• LogD (pH = 7.4): 3.940414
• Log P: 3.9404142
• Molar Refractivity: 111.0665 cm^3
• Polarizability: 44.728027 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.15
• LOG S: -6.16
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 6