2-(1,2-benzoxazol-3-yl)-N-[(2-chloropyridin-3-yl)methyl]-N-methylacetamide

• ChemBase ID: 679141
• Molecular Formular: C16H14ClN3O2
• Molecular Mass: 315.75426
• Monoisotopic Mass: 315.07745438
• SMILES: c1(noc2c1cccc2)CC(=O)N(Cc1c(nccc1)Cl)C
• Canonical SMILES: CN(C(=O)Cc1noc2c1cccc2)Cc1cccnc1Cl
• InChI: InChI=1S/C16H14ClN3O2/c1-20(10-11-5-4-8-18-16(11)17)15(21)9-13-12-6-2-3-7-14(12)22-19-13/h2-8H,9-10H2,1H3
• InChIKey: LDIVGBBDXTVSLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-benzoxazol-3-yl)-N-[(2-chloropyridin-3-yl)methyl]-N-methylacetamide
• IUPAC Traditional name: 2-(1,2-benzoxazol-3-yl)-N-[(2-chloropyridin-3-yl)methyl]-N-methylacetamide
• Synonyms: 2-(1,2-benzisoxazol-3-yl)-N-[(2-chloropyridin-3-yl)methyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3516889
• LogD (pH = 7.4): 2.3516996
• Log P: 2.3516998
• Molar Refractivity: 84.7007 cm^3
• Polarizability: 33.03226 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.36
• LOG S: -2.66
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4