N-(1,3-benzoxazol-2-ylmethyl)-2-(1,2-benzoxazol-3-yl)acetamide

• ChemBase ID: 524845
• Molecular Formular: C17H13N3O3
• Molecular Mass: 307.30342
• Monoisotopic Mass: 307.09569129
• SMILES: n1c(CC(=O)NCc2nc3c(o2)cccc3)c2c(o1)cccc2
• Canonical SMILES: O=C(Cc1noc2c1cccc2)NCc1nc2c(o1)cccc2
• InChI: InChI=1S/C17H13N3O3/c21-16(9-13-11-5-1-3-7-14(11)23-20-13)18-10-17-19-12-6-2-4-8-15(12)22-17/h1-8H,9-10H2,(H,18,21)
• InChIKey: RUWLDZYUPQJQRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzoxazol-2-ylmethyl)-2-(1,2-benzoxazol-3-yl)acetamide
• IUPAC Traditional name: N-(1,3-benzoxazol-2-ylmethyl)-2-(1,2-benzoxazol-3-yl)acetamide
• Synonyms: 2-(1,2-benzisoxazol-3-yl)-N-(1,3-benzoxazol-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.560462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9412599
• LogD (pH = 7.4): 1.9412577
• Log P: 1.9412603
• Molar Refractivity: 82.0869 cm^3
• Polarizability: 33.653553 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.79
• LOG S: -4.08
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 4