2-(1,3-benzoxazol-2-yl)-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]acetamide

• ChemBase ID: 625364
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)Cc1nc2c(o1)cccc2)C
• Canonical SMILES: O=C(Cc1nc2c(o1)cccc2)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C19H18N4O3/c1-22-14-8-7-12(9-15(14)23(2)19(22)25)11-20-17(24)10-18-21-13-5-3-4-6-16(13)26-18/h3-9H,10-11H2,1-2H3,(H,20,24)
• InChIKey: AJAZUYPXSADAQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzoxazol-2-yl)-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-(1,3-benzoxazol-2-yl)-N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]acetamide
• Synonyms: 2-(1,3-benzoxazol-2-yl)-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.862557
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7385269
• LogD (pH = 7.4): 1.7385274
• Log P: 1.7385275
• Molar Refractivity: 95.008 cm^3
• Polarizability: 37.26223 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -4.42
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 4